(1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol

C31H52O3 — CID 143181824

IUPAC(1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol
SMILESCC(C)[C@@H](O)CC[C@@H]1[C@H]2C=CC3[C@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]31C)C(O)C2
InChIInChI=1S/C31H52O3/c1-20(2)25(32)12-11-24-22-10-13-26-30(7)16-14-23(21(3)9-8-15-28(4,5)34)29(30,6)17-18-31(24,26)27(33)19-22/h8,10,13,15,20-27,32-34H,9,11-12,14,16-19H2,1-7H3/b15-8+/t21-,22+,23-,24-,25+,26?,27?,29-,30+,31-/m1/s1
InChIKeyTYYXHHQVTIRNOX-LUMSHUEWSA-N
MW472.75 g/mol
LogP6.52
Rot. Bonds8

About (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol

(1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol (PubChem CID 143181824) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol.

Molecular Properties

Compound Name(1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol
PubChem CID143181824
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name(1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol
SMILESCC(C)[C@@H](O)CC[C@@H]1[C@H]2C=CC3[C@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]31C)C(O)C2
InChIInChI=1S/C31H52O3/c1-20(2)25(32)12-11-24-22-10-13-26-30(7)16-14-23(21(3)9-8-15-28(4,5)34)29(30,6)17-18-31(24,26)27(33)19-22/h8,10,13,15,20-27,32-34H,9,11-12,14,16-19H2,1-7H3/b15-8+/t21-,22+,23-,24-,25+,26?,27?,29-,30+,31-/m1/s1
InChIKeyTYYXHHQVTIRNOX-LUMSHUEWSA-N
XLogP6.52
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol?
The IUPAC name of (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol (CID 143181824) is (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol.
What is the SMILES notation for (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol?
The canonical SMILES for (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol is CC(C)[C@@H](O)CC[C@@H]1[C@H]2C=CC3[C@]1(CC[C@]1(C)[C@@H]([C@H](C)C/C=C/C(C)(C)O)CC[C@@]31C)C(O)C2.
What is the InChIKey of (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol?
The InChIKey is TYYXHHQVTIRNOX-LUMSHUEWSA-N. The full InChI is InChI=1S/C31H52O3/c1-20(2)25(32)12-11-24-22-10-13-26-30(7)16-14-23(21(3)9-8-15-28(4,5)34)29(30,6)17-18-31(24,26)27(33)19-22/h8,10,13,15,20-27,32-34H,9,11-12,14,16-19H2,1-7H3/b15-8+/t21-,22+,23-,24-,25+,26?,27?,29-,30+,31-/m1/s1.
What are the key properties of (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol?
(1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol has a molecular weight of 472.75 g/mol, XLogP of 6.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8S,12R,15R)-5-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-15-[(3S)-3-hydroxy-4-methylpentyl]-4,8-dimethyltetracyclo[10.2.1.01,9.04,8]pentadec-10-en-14-ol is sourced from PubChem (CID 143181824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).