(3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

C44H70O32 — CID 160957707

About (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

(3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol (PubChem CID 160957707) has the molecular formula C44H70O32 and a molecular weight of 1111.01 g/mol. Its IUPAC name is (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• PubChem CID: 160957707
• Molecular Formula: C44H70O32
• Molecular Weight: 1111.01 g/mol
• Exact Mass: 1110.39
• IUPAC Name: (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
• SMILES: CC[C@H]1O[C@H](OC)[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@@H]21.CC[C@H]1O[C@H](OC)[C@H]2OC(=O)O[C@H]2[C@@H]1C.CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)O[C@H]12.CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CO[C@H]1O[C@H](CO)[C@H]2OC(=O)O[C@@H]2[C@@H]1O
• InChI: InChI=1S/C11H16O7.C10H16O5.2C8H12O7.C7H14O6/c1-4-6-7-8(18-11(13)17-7)9(15-5(2)12)10(14-3)16-6;1-4-6-5(2)7-8(9(12-3)13-6)15-10(11)14-7;1-12-7-4(10)6-5(3(2-9)13-7)14-8(11)15-6;1-12-7-6-5(14-8(11)15-6)4(10)3(2-9)13-7;1-12-7-6(11)5(10)4(9)3(2-8)13-7/h6-10H,4H2,1-3H3;5-9H,4H2,1-3H3;2*3-7,9-10H,2H2,1H3;3-11H,2H2,1H3/t6-,7-,8+,9+,10+;5-,6-,7+,8+,9+;3-,4+,5-,6-,7+;2*3-,4-,5+,6+,7+/m11111/s1
• InChIKey: SWPMCMXUCSVRLL-OJQLKEBTSA-N
• XLogP: -3.43
• TPSA: 422.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.01
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?

The IUPAC name of (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol (CID 160957707) is (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol.

What is the SMILES notation for (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?

The canonical SMILES for (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol is CC[C@H]1O[C@H](OC)[C@@H](OC(C)=O)[C@H]2OC(=O)O[C@@H]21.CC[C@H]1O[C@H](OC)[C@H]2OC(=O)O[C@H]2[C@@H]1C.CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)O[C@H]12.CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.CO[C@H]1O[C@H](CO)[C@H]2OC(=O)O[C@@H]2[C@@H]1O.

What is the InChIKey of (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?

The InChIKey is SWPMCMXUCSVRLL-OJQLKEBTSA-N. The full InChI is InChI=1S/C11H16O7.C10H16O5.2C8H12O7.C7H14O6/c1-4-6-7-8(18-11(13)17-7)9(15-5(2)12)10(14-3)16-6;1-4-6-5(2)7-8(9(12-3)13-6)15-10(11)14-7;1-12-7-4(10)6-5(3(2-9)13-7)14-8(11)15-6;1-12-7-6-5(14-8(11)15-6)4(10)3(2-9)13-7;1-12-7-6(11)5(10)4(9)3(2-8)13-7/h6-10H,4H2,1-3H3;5-9H,4H2,1-3H3;2*3-7,9-10H,2H2,1H3;3-11H,2H2,1H3/t6-,7-,8+,9+,10+;5-,6-,7+,8+,9+;3-,4+,5-,6-,7+;2*3-,4-,5+,6+,7+/m11111/s1.

What are the key properties of (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol?

(3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol has a molecular weight of 1111.01 g/mol, XLogP of -3.43, 11 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,6R,7R,7aS)-6-ethyl-4-methoxy-7-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;[(3aR,4R,6S,7S,7aS)-4-ethyl-6-methoxy-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate;(3aR,4R,6S,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-6-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one;(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 160957707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).