(1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol

C15H24O2 — CID 11322328

IUPAC(1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol
SMILESC=C(C)[C@@H]1C[C@@H](O)[C@]2(C)CC=C[C@@H](C)[C@]2(O)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-8-13(16)14(4)7-5-6-11(3)15(14,17)9-12/h5-6,11-13,16-17H,1,7-9H2,2-4H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyVPXZDWWHYWMVPU-ARILJUKYSA-N
MW236.35 g/mol
LogP2.67
Rot. Bonds1

About (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol

(1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol (PubChem CID 11322328) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol.

Molecular Properties

Compound Name(1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol
PubChem CID11322328
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol
SMILESC=C(C)[C@@H]1C[C@@H](O)[C@]2(C)CC=C[C@@H](C)[C@]2(O)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-8-13(16)14(4)7-5-6-11(3)15(14,17)9-12/h5-6,11-13,16-17H,1,7-9H2,2-4H3/t11-,12-,13-,14+,15-/m1/s1
InChIKeyVPXZDWWHYWMVPU-ARILJUKYSA-N
XLogP2.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.67
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

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CID 11020428
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(3Z)-3-hydroxyimino-2,2-dimethyl-5-prop-1-en-2-ylcyclohexan-1-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol?
The IUPAC name of (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol (CID 11322328) is (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol.
What is the SMILES notation for (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol?
The canonical SMILES for (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol is C=C(C)[C@@H]1C[C@@H](O)[C@]2(C)CC=C[C@@H](C)[C@]2(O)C1.
What is the InChIKey of (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol?
The InChIKey is VPXZDWWHYWMVPU-ARILJUKYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-8-13(16)14(4)7-5-6-11(3)15(14,17)9-12/h5-6,11-13,16-17H,1,7-9H2,2-4H3/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol?
(1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol has a molecular weight of 236.35 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4aR,5R,8aS)-5,8a-dimethyl-3-prop-1-en-2-yl-1,2,3,4,5,8-hexahydronaphthalene-1,4a-diol is sourced from PubChem (CID 11322328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).