[(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

C27H36O13S — CID 100949017

About [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate

[(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (PubChem CID 100949017) has the molecular formula C27H36O13S and a molecular weight of 600.64 g/mol. Its IUPAC name is [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

Molecular Properties

• Compound Name: [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
• PubChem CID: 100949017
• Molecular Formula: C27H36O13S
• Molecular Weight: 600.64 g/mol
• Exact Mass: 600.19
• IUPAC Name: [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
• SMILES: CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@](O)(OC2(C)O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3O2)[C@H]1O
• InChI: InChI=1S/C27H36O13S/c1-6-41-25-21(30)27(31,22-17(36-25)12-32-23(37-22)16-10-8-7-9-11-16)40-26(5)38-20-19(35-15(4)29)18(34-14(3)28)13(2)33-24(20)39-26/h7-11,13,17-25,30-31H,6,12H2,1-5H3/t13-,17+,18-,19+,20+,21-,22+,23?,24+,25-,26?,27-/m0/s1
• InChIKey: GXJSSPISRXOEBD-FXKQUKOXSA-N
• XLogP: 1.34
• TPSA: 157.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.64
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

The IUPAC name of [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate (CID 100949017) is [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate.

What is the SMILES notation for [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

The canonical SMILES for [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is CCS[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@](O)(OC2(C)O[C@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3O2)[C@H]1O.

What is the InChIKey of [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

The InChIKey is GXJSSPISRXOEBD-FXKQUKOXSA-N. The full InChI is InChI=1S/C27H36O13S/c1-6-41-25-21(30)27(31,22-17(36-25)12-32-23(37-22)16-10-8-7-9-11-16)40-26(5)38-20-19(35-15(4)29)18(34-14(3)28)13(2)33-24(20)39-26/h7-11,13,17-25,30-31H,6,12H2,1-5H3/t13-,17+,18-,19+,20+,21-,22+,23?,24+,25-,26?,27-/m0/s1.

What are the key properties of [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate?

[(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate has a molecular weight of 600.64 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,5S,6S,7R,7aR)-2-[[(4aR,6S,7R,8S,8aR)-6-ethylsulfanyl-7,8-dihydroxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-acetyloxy-2,5-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate is sourced from PubChem (CID 100949017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).