(3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid

C28H49NO11 — CID 148796867

IUPAC(3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid
SMILESCCC(C)(C)O[C@@H]1C(C(=O)O)O[C@@H]([C@@]2(C)OC3C(NC(C)=O)[C@H](C(C)(CC)CC)OC(CO)[C@H]3O2)C(OC)C1O
InChIInChI=1S/C28H49NO11/c1-10-26(5,6)38-20-17(32)21(35-9)24(37-22(20)25(33)34)28(8)39-18-15(13-30)36-23(27(7,11-2)12-3)16(19(18)40-28)29-14(4)31/h15-24,30,32H,10-13H2,1-9H3,(H,29,31)(H,33,34)/t15?,16?,17?,18-,19?,20+,21?,22?,23-,24-,28-/m1/s1
InChIKeyONGJVHHXFLVBJK-NNGUJDJASA-N
MW575.70 g/mol
LogP1.38
Rot. Bonds11

About (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid

(3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid (PubChem CID 148796867) has the molecular formula C28H49NO11 and a molecular weight of 575.70 g/mol. Its IUPAC name is (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid
PubChem CID148796867
Molecular FormulaC28H49NO11
Molecular Weight575.70 g/mol
Exact Mass575.33
IUPAC Name(3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid
SMILESCCC(C)(C)O[C@@H]1C(C(=O)O)O[C@@H]([C@@]2(C)OC3C(NC(C)=O)[C@H](C(C)(CC)CC)OC(CO)[C@H]3O2)C(OC)C1O
InChIInChI=1S/C28H49NO11/c1-10-26(5,6)38-20-17(32)21(35-9)24(37-22(20)25(33)34)28(8)39-18-15(13-30)36-23(27(7,11-2)12-3)16(19(18)40-28)29-14(4)31/h15-24,30,32H,10-13H2,1-9H3,(H,29,31)(H,33,34)/t15?,16?,17?,18-,19?,20+,21?,22?,23-,24-,28-/m1/s1
InChIKeyONGJVHHXFLVBJK-NNGUJDJASA-N
XLogP1.38
TPSA162.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.70
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid?
The IUPAC name of (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid (CID 148796867) is (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid?
The canonical SMILES for (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid is CCC(C)(C)O[C@@H]1C(C(=O)O)O[C@@H]([C@@]2(C)OC3C(NC(C)=O)[C@H](C(C)(CC)CC)OC(CO)[C@H]3O2)C(OC)C1O.
What is the InChIKey of (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid?
The InChIKey is ONGJVHHXFLVBJK-NNGUJDJASA-N. The full InChI is InChI=1S/C28H49NO11/c1-10-26(5,6)38-20-17(32)21(35-9)24(37-22(20)25(33)34)28(8)39-18-15(13-30)36-23(27(7,11-2)12-3)16(19(18)40-28)29-14(4)31/h15-24,30,32H,10-13H2,1-9H3,(H,29,31)(H,33,34)/t15?,16?,17?,18-,19?,20+,21?,22?,23-,24-,28-/m1/s1.
What are the key properties of (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid?
(3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid has a molecular weight of 575.70 g/mol, XLogP of 1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[(2S,3aS,6S)-7-acetamido-4-(hydroxymethyl)-2-methyl-6-(3-methylpentan-3-yl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-yl]-4-hydroxy-5-methoxy-3-(2-methylbutan-2-yloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 148796867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).