5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol

C12H18O2 — CID 130142788

IUPAC5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
SMILESCC1=CC(C)C2C(O)C=CC(O)C2C1
InChIInChI=1S/C12H18O2/c1-7-5-8(2)12-9(6-7)10(13)3-4-11(12)14/h3-5,8-14H,6H2,1-2H3
InChIKeySOTMKDPSHCDIFR-UHFFFAOYSA-N
MW194.27 g/mol
LogP1.50
Rot. Bonds

About 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol

5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol (PubChem CID 130142788) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol.

Molecular Properties

Compound Name5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
PubChem CID130142788
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol
SMILESCC1=CC(C)C2C(O)C=CC(O)C2C1
InChIInChI=1S/C12H18O2/c1-7-5-8(2)12-9(6-7)10(13)3-4-11(12)14/h3-5,8-14H,6H2,1-2H3
InChIKeySOTMKDPSHCDIFR-UHFFFAOYSA-N
XLogP1.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.50
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

(1S,4aR,8S,8aR)-2,2,6,8-tetramethyl-3,4,4a,5,8,8a-hexahydro-1H-naphthalen-1-ol
CID 156780763
1,3,4,5-tetramethylcyclohexene
CID 12751050
(3S)-1,3-dimethylcyclobutene
CID 58737300
3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 154059355
(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
4-methoxy-1,3-dimethylcyclopentene
CID 174381720
(1R,5S)-3,5-dimethylcyclohex-2-en-1-ol
CID 129404741
(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 98188712
1,3-dimethyl-4,5-bis(prop-1-en-2-yl)cyclohexene
CID 58674044
2,4-dimethyl-3,6-dihydro-2H-pyran-6-ol
CID 15658995
(6aR)-3,5-dimethyl-1,2,3,3a,4,6a-hexahydropentalene
CID 163824115
(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 11871326

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
The IUPAC name of 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol (CID 130142788) is 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol.
What is the SMILES notation for 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
The canonical SMILES for 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol is CC1=CC(C)C2C(O)C=CC(O)C2C1.
What is the InChIKey of 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
The InChIKey is SOTMKDPSHCDIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-5-8(2)12-9(6-7)10(13)3-4-11(12)14/h3-5,8-14H,6H2,1-2H3.
What are the key properties of 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol?
5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol has a molecular weight of 194.27 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-diol is sourced from PubChem (CID 130142788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).