8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol

C20H36O2 — CID 162948892

IUPAC8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
SMILESC=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCO
InChIInChI=1S/C20H36O2/c1-14(10-11-21)6-8-17-15(2)7-9-18-19(3,4)12-16(22)13-20(17,18)5/h14,16-18,21-22H,2,6-13H2,1,3-5H3
InChIKeyBFXCVRZEFFWFIC-UHFFFAOYSA-N
MW308.51 g/mol
LogP4.55
Rot. Bonds5

About 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol

8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 162948892) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
PubChem CID162948892
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
SMILESC=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCO
InChIInChI=1S/C20H36O2/c1-14(10-11-21)6-8-17-15(2)7-9-18-19(3,4)12-16(22)13-20(17,18)5/h14,16-18,21-22H,2,6-13H2,1,3-5H3
InChIKeyBFXCVRZEFFWFIC-UHFFFAOYSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,8S,8aS)-8-[(3S)-5-hydroxy-3-methylpentyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
CID 68523233
(2S,4aR,8S,8aS)-8-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 163092938
(1R,4aS,5R,8aS)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162987813
5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enal
CID 162955446
methyl 5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 15602381
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
(3S)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 101289597
(1R,4aR,5R,8aR)-5-[(3S)-4-carboxy-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163003789
(2R,3R)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-3-(hydroxymethyl)pentanoic acid
CID 163067161
[(2S)-4-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-yl] formate
CID 155469302
3-[2-[7-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 162859781
(1R,3R,4aS,5R,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-3-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 38353353

Frequently Asked Questions

What is the IUPAC name of 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol (CID 162948892) is 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol is C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCO.
What is the InChIKey of 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is BFXCVRZEFFWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-14(10-11-21)6-8-17-15(2)7-9-18-19(3,4)12-16(22)13-20(17,18)5/h14,16-18,21-22H,2,6-13H2,1,3-5H3.
What are the key properties of 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol?
8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 308.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 162948892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).