(1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol

C21H32O4 — CID 123351504

IUPAC(1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol
SMILESCC1=C(C=CC2=C[C@@H](O)C[C@]3(C)[C@@H]([C@@H](O)CO)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C21H32O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h4-5,10,16-20,22-25H,3,6-9,11-12H2,1-2H3/t16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyOZRXILJOAKWPHZ-ZJKGHYPUSA-N
MW348.48 g/mol
LogP2.48
Rot. Bonds4

About (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol

(1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol (PubChem CID 123351504) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol
PubChem CID123351504
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol
SMILESCC1=C(C=CC2=C[C@@H](O)C[C@]3(C)[C@@H]([C@@H](O)CO)CC[C@@H]23)C[C@@H](O)CC1
InChIInChI=1S/C21H32O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h4-5,10,16-20,22-25H,3,6-9,11-12H2,1-2H3/t16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyOZRXILJOAKWPHZ-ZJKGHYPUSA-N
XLogP2.48
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol with MolForge

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Related Compounds

(1S)-3-[2-[(1S,3aR,7aS)-1-(1-hydroxyethyl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 123336594
1-[(1R,3aS,6R,7aS)-1,6-dihydroxy-4-[(E)-2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-3,3a,6,7-tetrahydro-2H-inden-1-yl]-2-hydroxyethanone
CID 70815458
(1R)-3-[(E)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 20838734
3-[2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 74992440
1-[(1S,3aR,7aS)-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]-2-hydroxyethanone
CID 123142031
(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)-3-[(E)-2-[(3aR,7aS)-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 15558481
1-[(3S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
CID 69038825
(8S,9S,10R,13S,14S,17S)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 22983676
3-[2-[(7aR)-1-(5,6-dimethylhept-3-en-2-yl)-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 138113652
[(1S)-3-[(Z)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-yl] decanoate
CID 163203235
(1S)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 5283716

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol (CID 123351504) is (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol is CC1=C(C=CC2=C[C@@H](O)C[C@]3(C)[C@@H]([C@@H](O)CO)CC[C@@H]23)C[C@@H](O)CC1.
What is the InChIKey of (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol?
The InChIKey is OZRXILJOAKWPHZ-ZJKGHYPUSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-3-6-16(23)9-14(13)4-5-15-10-17(24)11-21(2)18(15)7-8-19(21)20(25)12-22/h4-5,10,16-20,22-25H,3,6-9,11-12H2,1-2H3/t16-,17+,18-,19+,20-,21-/m0/s1.
What are the key properties of (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol?
(1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol has a molecular weight of 348.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,3aR,6S,7aS)-6-hydroxy-4-[2-[(5S)-5-hydroxy-2-methylcyclohexen-1-yl]ethenyl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-1-yl]ethane-1,2-diol is sourced from PubChem (CID 123351504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).