(3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol

C21H32O3 — CID 123295497

IUPAC(3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
SMILESC=C1CC[C@@H](O)CC1=CC=C1C[C@H](O)C[C@]2(C)[C@@H]([C@H](C)O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-13-4-7-17(23)10-15(13)5-6-16-11-18(24)12-21(3)19(14(2)22)8-9-20(16)21/h5-6,14,17-20,22-24H,1,4,7-12H2,2-3H3/t14-,17+,18-,19+,20-,21+/m0/s1
InChIKeyAHFWQSYXCXBEMO-LWYOMJABSA-N
MW332.48 g/mol
LogP3.51
Rot. Bonds2

About (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol

(3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol (PubChem CID 123295497) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol.

Molecular Properties

Compound Name(3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
PubChem CID123295497
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol
SMILESC=C1CC[C@@H](O)CC1=CC=C1C[C@H](O)C[C@]2(C)[C@@H]([C@H](C)O)CC[C@@H]12
InChIInChI=1S/C21H32O3/c1-13-4-7-17(23)10-15(13)5-6-16-11-18(24)12-21(3)19(14(2)22)8-9-20(16)21/h5-6,14,17-20,22-24H,1,4,7-12H2,2-3H3/t14-,17+,18-,19+,20-,21+/m0/s1
InChIKeyAHFWQSYXCXBEMO-LWYOMJABSA-N
XLogP3.51
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol with MolForge

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Related Compounds

(1S)-1-[(1S,3aS,4E,6R,7aS)-6-hydroxy-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethane-1,2-diol
CID 87308455
(1S,3Z)-3-[(2E)-2-(7a-methyl-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene]-4-methylidenecyclohexan-1-ol
CID 142026083
(1R,3aS,4E,6S,7aS)-1-[(1S)-1-hydroxyethyl]-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroindene-1,6-diol
CID 88994828
(1R,3aS,4E,6R,7aS)-1-[(1R)-1-hydroxyethyl]-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroindene-1,6-diol
CID 88995019
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 89322129
(1S)-1-[(1S,3aS,4E,7aS)-7a-methyl-4-[(2E)-2-[(5S)-5-methyl-2-methylidenecyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanol
CID 122493185
(1S,3Z)-3-[(2E)-2-[(1R,3aR,7aS)-1-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 124871811
(1S,3E)-3-[(2E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 86280331
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6540731
(1S,3Z)-3-[(2E)-2-[1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 59753066
(E,3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-4-ene-2,3-diol
CID 5283699
(1R,3Z)-3-[(2E)-2-[1-[(E,2S,5R)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 176520112

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?
The IUPAC name of (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol (CID 123295497) is (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol.
What is the SMILES notation for (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?
The canonical SMILES for (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol is C=C1CC[C@@H](O)CC1=CC=C1C[C@H](O)C[C@]2(C)[C@@H]([C@H](C)O)CC[C@@H]12.
What is the InChIKey of (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?
The InChIKey is AHFWQSYXCXBEMO-LWYOMJABSA-N. The full InChI is InChI=1S/C21H32O3/c1-13-4-7-17(23)10-15(13)5-6-16-11-18(24)12-21(3)19(14(2)22)8-9-20(16)21/h5-6,14,17-20,22-24H,1,4,7-12H2,2-3H3/t14-,17+,18-,19+,20-,21+/m0/s1.
What are the key properties of (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol?
(3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol has a molecular weight of 332.48 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5S,7aS)-3-[(1S)-1-hydroxyethyl]-7-[2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-3a-methyl-2,3,4,5,6,7a-hexahydro-1H-inden-5-ol is sourced from PubChem (CID 123295497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).