(4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one

C31H46O5 — CID 90863974

About (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one

(4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one (PubChem CID 90863974) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one.

Molecular Properties

• Compound Name: (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
• PubChem CID: 90863974
• Molecular Formula: C31H46O5
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33
• IUPAC Name: (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O
• InChI: InChI=1S/C31H46O5/c1-18(16-28-19(2)20(3)30(35)36-28)25-12-13-26-22(8-6-14-31(25,26)5)10-11-23-17-27(33)24(9-7-15-32)29(34)21(23)4/h10-11,18-19,24-29,32-34H,3-4,6-9,12-17H2,1-2,5H3/t18-,19+,24+,25-,26+,27-,28+,29-,31-/m1/s1
• InChIKey: BAXJCGVWCCLFEQ-QRMUAUPJSA-N
• XLogP: 5.27
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one?

The IUPAC name of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one (CID 90863974) is (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one.

What is the SMILES notation for (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one?

The canonical SMILES for (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@@H]4OC(=O)C(=C)[C@@H]4C)CC[C@@H]23)C[C@@H](O)[C@H](CCCO)[C@@H]1O.

What is the InChIKey of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one?

The InChIKey is BAXJCGVWCCLFEQ-QRMUAUPJSA-N. The full InChI is InChI=1S/C31H46O5/c1-18(16-28-19(2)20(3)30(35)36-28)25-12-13-26-22(8-6-14-31(25,26)5)10-11-23-17-27(33)24(9-7-15-32)29(34)21(23)4/h10-11,18-19,24-29,32-34H,3-4,6-9,12-17H2,1-2,5H3/t18-,19+,24+,25-,26+,27-,28+,29-,31-/m1/s1.

What are the key properties of (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one?

(4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one has a molecular weight of 498.70 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one is sourced from PubChem (CID 90863974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).