(3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol

C20H36O2 — CID 101306840

IUPAC(3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol
SMILESC=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C20H36O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h15,17-18,21-22H,2,5-14H2,1,3-4H3/t15-,17-,18-,19+,20+/m0/s1
InChIKeyXKLVIEHPOZBIKV-AEEMCCEDSA-N
MW308.51 g/mol
LogP4.56
Rot. Bonds6

About (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol

(3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol (PubChem CID 101306840) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol.

Molecular Properties

Compound Name(3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol
PubChem CID101306840
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol
SMILESC=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO
InChIInChI=1S/C20H36O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h15,17-18,21-22H,2,5-14H2,1,3-4H3/t15-,17-,18-,19+,20+/m0/s1
InChIKeyXKLVIEHPOZBIKV-AEEMCCEDSA-N
XLogP4.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol?
The IUPAC name of (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol (CID 101306840) is (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol.
What is the SMILES notation for (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol?
The canonical SMILES for (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol is C=C1CC[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@H]1CC[C@H](C)CCO.
What is the InChIKey of (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol?
The InChIKey is XKLVIEHPOZBIKV-AEEMCCEDSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h15,17-18,21-22H,2,5-14H2,1,3-4H3/t15-,17-,18-,19+,20+/m0/s1.
What are the key properties of (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol?
(3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol has a molecular weight of 308.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentan-1-ol is sourced from PubChem (CID 101306840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).