trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C31H42O3 — CID 118723730

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(c4cccc(CCCC(C)(C)O)c4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H42O3/c1-21-24(19-26(32)20-29(21)33)13-12-23-11-7-17-31(4)27(23)14-15-28(31)25-10-5-8-22(18-25)9-6-16-30(2,3)34/h5,8,10,12-13,15,18,26-27,29,32-34H,1,6-7,9,11,14,16-17,19-20H2,2-4H3/b23-12+,24-13-/t26-,27+,29+,31+/m1/s1
InChIKeyOSFWKFCDNSZCKE-QUHRQYLPSA-N
MW462.67 g/mol
LogP6.30
Rot. Bonds6

About trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 118723730) has the molecular formula C31H42O3 and a molecular weight of 462.67 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID118723730
Molecular FormulaC31H42O3
Molecular Weight462.67 g/mol
Exact Mass462.31
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(c4cccc(CCCC(C)(C)O)c4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C31H42O3/c1-21-24(19-26(32)20-29(21)33)13-12-23-11-7-17-31(4)27(23)14-15-28(31)25-10-5-8-22(18-25)9-6-16-30(2,3)34/h5,8,10,12-13,15,18,26-27,29,32-34H,1,6-7,9,11,14,16-17,19-20H2,2-4H3/b23-12+,24-13-/t26-,27+,29+,31+/m1/s1
InChIKeyOSFWKFCDNSZCKE-QUHRQYLPSA-N
XLogP6.30
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 118723730) is trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)C(c4cccc(CCCC(C)(C)O)c4)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is OSFWKFCDNSZCKE-QUHRQYLPSA-N. The full InChI is InChI=1S/C31H42O3/c1-21-24(19-26(32)20-29(21)33)13-12-23-11-7-17-31(4)27(23)14-15-28(31)25-10-5-8-22(18-25)9-6-16-30(2,3)34/h5,8,10,12-13,15,18,26-27,29,32-34H,1,6-7,9,11,14,16-17,19-20H2,2-4H3/b23-12+,24-13-/t26-,27+,29+,31+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 462.67 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[3-(4-hydroxy-4-methylpentyl)phenyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 118723730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).