(3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

C26H40O10 — CID 162818161

About (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

(3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one (PubChem CID 162818161) has the molecular formula C26H40O10 and a molecular weight of 512.60 g/mol. Its IUPAC name is (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one.

Molecular Properties

• Compound Name: (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
• PubChem CID: 162818161
• Molecular Formula: C26H40O10
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.26
• IUPAC Name: (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
• SMILES: C=C1C[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O
• InChI: InChI=1S/C26H40O10/c1-13-9-25(2,12-35-24-22(32)21(31)20(30)18(10-27)36-24)19-8-14(28)6-7-26(19,3)16(13)5-4-15-17(29)11-34-23(15)33/h4,14,16-22,24,27-32H,1,5-12H2,2-3H3/b15-4-/t14-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1
• InChIKey: MFYHLELTZIBMMB-SYEQNWCSSA-N
• XLogP: -0.21
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?

The IUPAC name of (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one (CID 162818161) is (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one.

What is the SMILES notation for (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?

The canonical SMILES for (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one is C=C1C[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1\C(=O)OC[C@@H]1O.

What is the InChIKey of (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?

The InChIKey is MFYHLELTZIBMMB-SYEQNWCSSA-N. The full InChI is InChI=1S/C26H40O10/c1-13-9-25(2,12-35-24-22(32)21(31)20(30)18(10-27)36-24)19-8-14(28)6-7-26(19,3)16(13)5-4-15-17(29)11-34-23(15)33/h4,14,16-22,24,27-32H,1,5-12H2,2-3H3/b15-4-/t14-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1.

What are the key properties of (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one?

(3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one has a molecular weight of 512.60 g/mol, XLogP of -0.21, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,4R)-3-[2-[(1R,4R,4aR,6R,8aR)-6-hydroxy-4,8a-dimethyl-2-methylidene-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one is sourced from PubChem (CID 162818161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).