(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

C21H32O4 — CID 88994828

IUPAC(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
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\C[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](C)O
InChIInChI=1S/C21H32O4/c1-13-4-7-17(23)10-15(13)5-6-16-11-18(24)12-20(3)19(16)8-9-21(20,25)14(2)22/h5-6,14,17-19,22-25H,1,4,7-12H2,2-3H3/b15-5-,16-6+/t14-,17+,18-,19-,20-,21-/m0/s1
InChIKeyRAGBHXLBEXJANK-NNKWICPTSA-N
MW348.48 g/mol
LogP2.62
Rot. Bonds2

About (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

(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 (PubChem CID 88994828) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88994828
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(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
SMILESC=C1CC[C@@H](O)C/C1=C/C=C1\C[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](C)O
InChIInChI=1S/C21H32O4/c1-13-4-7-17(23)10-15(13)5-6-16-11-18(24)12-20(3)19(16)8-9-21(20,25)14(2)22/h5-6,14,17-19,22-25H,1,4,7-12H2,2-3H3/b15-5-,16-6+/t14-,17+,18-,19-,20-,21-/m0/s1
InChIKeyRAGBHXLBEXJANK-NNKWICPTSA-N
XLogP2.62
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
1-[(1R,3aS,4E,7aS)-1-hydroxy-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]ethanone
CID 87308885
(2S)-2-[(1R,7aS)-1-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-6-methylheptane-2,4-diol
CID 91595395
(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
(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
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S,5S)-3-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 6443542
(3R,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trideuterio-2-(trideuteriomethyl)heptane-2,3-diol
CID 162641827
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC[C@@H](O)C/C1=C/C=C1\C[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)[C@H](C)O.
What is the InChIKey of (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?
The InChIKey is RAGBHXLBEXJANK-NNKWICPTSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-4-7-17(23)10-15(13)5-6-16-11-18(24)12-20(3)19(16)8-9-21(20,25)14(2)22/h5-6,14,17-19,22-25H,1,4,7-12H2,2-3H3/b15-5-,16-6+/t14-,17+,18-,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.48 g/mol, XLogP of 2.62, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88994828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).