(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol

C15H26O2 — CID 139591646

IUPAC(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol
SMILESCC1=C[C@@H]2[C@@H](C(C)C)C[C@@H](O)[C@H](C)[C@]2(O)CC1
InChIInChI=1S/C15H26O2/c1-9(2)12-8-14(16)11(4)15(17)6-5-10(3)7-13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyOPICWDQWQDCFMW-NJVJYBDUSA-N
MW238.37 g/mol
LogP2.75
Rot. Bonds1

About (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol

(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol (PubChem CID 139591646) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol.

Molecular Properties

Compound Name(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol
PubChem CID139591646
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol
SMILESCC1=C[C@@H]2[C@@H](C(C)C)C[C@@H](O)[C@H](C)[C@]2(O)CC1
InChIInChI=1S/C15H26O2/c1-9(2)12-8-14(16)11(4)15(17)6-5-10(3)7-13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
InChIKeyOPICWDQWQDCFMW-NJVJYBDUSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol with MolForge

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Related Compounds

(1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
CID 91748042
(1R,4S,4aS,6E,8R,11E,12aS)-4,11-dimethyl-1-propan-2-yl-2,3,4,5,8,9,10,12a-octahydro-1H-benzo[10]annulene-4a,8-diol
CID 155541690
(4aR,5R,8S,8aR)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 11390729
(4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-yl)-methanidylazanium
CID 163151965
(1R,2R,4S,5R)-5-propan-2-ylcyclohexane-1,2,4-triol
CID 157009791
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalene-1,2-diol
CID 163016977
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1S,4S,4aS,8aS)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
CID 162911618
(5R,6S,9R,10R)-3,6-dimethyl-9-propan-2-ylspiro[4.5]dec-3-en-10-ol
CID 135019810
cis-(2R,5R)-2-methyl-5-propan-2-ylcyclohexane-1,4-diol
CID 157009951

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol?
The IUPAC name of (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol (CID 139591646) is (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol.
What is the SMILES notation for (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol?
The canonical SMILES for (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol is CC1=C[C@@H]2[C@@H](C(C)C)C[C@@H](O)[C@H](C)[C@]2(O)CC1.
What is the InChIKey of (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol?
The InChIKey is OPICWDQWQDCFMW-NJVJYBDUSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)12-8-14(16)11(4)15(17)6-5-10(3)7-13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1.
What are the key properties of (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol?
(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol has a molecular weight of 238.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol is sourced from PubChem (CID 139591646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).