(4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol

C16H26O2 — CID 102105202

IUPAC(4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol
SMILESCC(C)=CCCC1=CC[C@@]2(O)CCCC[C@@]2(O)C1
InChIInChI=1S/C16H26O2/c1-13(2)6-5-7-14-8-11-15(17)9-3-4-10-16(15,18)12-14/h6,8,17-18H,3-5,7,9-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyOUNUMCYWXILYLE-JKSUJKDBSA-N
MW250.38 g/mol
LogP3.49
Rot. Bonds3

About (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol

(4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol (PubChem CID 102105202) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol.

Molecular Properties

Compound Name(4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol
PubChem CID102105202
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol
SMILESCC(C)=CCCC1=CC[C@@]2(O)CCCC[C@@]2(O)C1
InChIInChI=1S/C16H26O2/c1-13(2)6-5-7-14-8-11-15(17)9-3-4-10-16(15,18)12-14/h6,8,17-18H,3-5,7,9-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyOUNUMCYWXILYLE-JKSUJKDBSA-N
XLogP3.49
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.49
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

4,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 143132171
(4aR,8aS)-6-methyl-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol
CID 102105199
2-[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethanol
CID 71323597
[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate
CID 175053565
ethane;1-(4-methylpent-3-enyl)cyclohexene
CID 142984227
1,5-bis(4,8-dimethylnona-3,7-dienyl)-5-ethenylcyclohexene
CID 76580476
4-(4,8-dimethyldodeca-3,7-dienyl)-1-(4,8-dimethylnona-3,7-dienyl)-4-ethenylcyclohexene
CID 91034090
(5S,10R)-10-methyl-8-(4-methylpent-3-enyl)spiro[4.5]dec-8-en-4-one
CID 134971316
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
(2S)-1,2-dimethyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbonitrile
CID 67458184
acetaldehyde;(3R,4R)-3,4-dimethyl-1-(4-methylpent-3-enyl)cyclohexene
CID 142081315
3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 164597144

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
The IUPAC name of (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol (CID 102105202) is (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol.
What is the SMILES notation for (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
The canonical SMILES for (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol is CC(C)=CCCC1=CC[C@@]2(O)CCCC[C@@]2(O)C1.
What is the InChIKey of (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
The InChIKey is OUNUMCYWXILYLE-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H26O2/c1-13(2)6-5-7-14-8-11-15(17)9-3-4-10-16(15,18)12-14/h6,8,17-18H,3-5,7,9-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol?
(4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol has a molecular weight of 250.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-(4-methylpent-3-enyl)-1,2,3,4,5,8-hexahydronaphthalene-4a,8a-diol is sourced from PubChem (CID 102105202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).