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

C33H48O3 — CID 45484947

IUPAC(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol
SMILESCC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](c2ccccc2)[C@@H]1O
InChIInChI=1S/C33H48O3/c1-22(11-9-19-32(3,4)36)27-17-18-28-24(14-10-20-33(27,28)5)15-16-26-21-29(34)30(31(35)23(26)2)25-12-7-6-8-13-25/h6-8,12-16,22,27-31,34-36H,9-11,17-21H2,1-5H3/b16-15-/t22-,27-,28-,29-,30+,31-,33-/m1/s1
InChIKeyYMDJNOFBEWGPQZ-DRIFVUJMSA-N
MW492.74 g/mol
LogP7.10
Rot. Bonds8

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

(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol (PubChem CID 45484947) has the molecular formula C33H48O3 and a molecular weight of 492.74 g/mol. Its IUPAC name is (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol
PubChem CID45484947
Molecular FormulaC33H48O3
Molecular Weight492.74 g/mol
Exact Mass492.36
IUPAC Name(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol
SMILESCC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](c2ccccc2)[C@@H]1O
InChIInChI=1S/C33H48O3/c1-22(11-9-19-32(3,4)36)27-17-18-28-24(14-10-20-33(27,28)5)15-16-26-21-29(34)30(31(35)23(26)2)25-12-7-6-8-13-25/h6-8,12-16,22,27-31,34-36H,9-11,17-21H2,1-5H3/b16-15-/t22-,27-,28-,29-,30+,31-,33-/m1/s1
InChIKeyYMDJNOFBEWGPQZ-DRIFVUJMSA-N
XLogP7.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol?
The IUPAC name of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol (CID 45484947) is (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol.
What is the SMILES notation for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol?
The canonical SMILES for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol is CC1=C(/C=C\C2=CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)[C@H](c2ccccc2)[C@@H]1O.
What is the InChIKey of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol?
The InChIKey is YMDJNOFBEWGPQZ-DRIFVUJMSA-N. The full InChI is InChI=1S/C33H48O3/c1-22(11-9-19-32(3,4)36)27-17-18-28-24(14-10-20-33(27,28)5)15-16-26-21-29(34)30(31(35)23(26)2)25-12-7-6-8-13-25/h6-8,12-16,22,27-31,34-36H,9-11,17-21H2,1-5H3/b16-15-/t22-,27-,28-,29-,30+,31-,33-/m1/s1.
What are the key properties of (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol?
(1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol has a molecular weight of 492.74 g/mol, XLogP of 7.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-5-[(Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methyl-2-phenylcyclohex-4-ene-1,3-diol is sourced from PubChem (CID 45484947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).