(1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol

C12H20O2 — CID 71584489

IUPAC(1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol
SMILESC[C@]12CCC=C[C@@H]1[C@@](C)(O)CC[C@@H]2O
InChIInChI=1S/C12H20O2/c1-11-7-4-3-5-9(11)12(2,14)8-6-10(11)13/h3,5,9-10,13-14H,4,6-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyIYDQNCURZPCTDO-BJDJZHNGSA-N
MW196.29 g/mol
LogP1.86
Rot. Bonds

About (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol

(1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol (PubChem CID 71584489) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol.

Molecular Properties

Compound Name(1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol
PubChem CID71584489
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol
SMILESC[C@]12CCC=C[C@@H]1[C@@](C)(O)CC[C@@H]2O
InChIInChI=1S/C12H20O2/c1-11-7-4-3-5-9(11)12(2,14)8-6-10(11)13/h3,5,9-10,13-14H,4,6-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyIYDQNCURZPCTDO-BJDJZHNGSA-N
XLogP1.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.86
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

(1R,4S,4aR,8aR)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol
CID 10488138
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
6,6-dimethylcyclohex-2-en-1-ol
CID 550886
(1S,4R,4aS,5S,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 90838140
(6S)-6-methylbicyclo[4.3.1]dec-2-ene-1,7-diol
CID 78426246
(1R,2R,6R,7S,12R,13S,16S,17S,20S)-4,4,12,16-tetramethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icos-8-en-17-ol
CID 10926060
(1S,2Z,6S)-6-ethyl-6-methylcyclooct-2-en-1-ol
CID 160751719
(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
CID 162852987
(1R,3aR,8aS)-1-methyl-4-methylidene-2,3,3a,5,6,8a-hexahydroazulen-1-ol
CID 10910137
(1R,4S,4aR,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4-diol
CID 57391671
(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163034278
1,5,5,6-tetramethylcyclohexane-1,2-diol
CID 130145073

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol?
The IUPAC name of (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol (CID 71584489) is (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol.
What is the SMILES notation for (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol?
The canonical SMILES for (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol is C[C@]12CCC=C[C@@H]1[C@@](C)(O)CC[C@@H]2O.
What is the InChIKey of (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol?
The InChIKey is IYDQNCURZPCTDO-BJDJZHNGSA-N. The full InChI is InChI=1S/C12H20O2/c1-11-7-4-3-5-9(11)12(2,14)8-6-10(11)13/h3,5,9-10,13-14H,4,6-8H2,1-2H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol?
(1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol has a molecular weight of 196.29 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4a,7,8-hexahydronaphthalene-1,4-diol is sourced from PubChem (CID 71584489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).