(1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

C15H22O2 — CID 11042673

IUPAC(1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C(=O)C=C(C)[C@@]2(O)CC[C@H](C)C[C@@H]12
InChIInChI=1S/C15H22O2/c1-9(2)14-12-7-10(3)5-6-15(12,17)11(4)8-13(14)16/h8,10,12,14,17H,1,5-7H2,2-4H3/t10-,12-,14-,15-/m0/s1
InChIKeyHOLIHXDZFDKQLT-LVGORTOPSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds1

About (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

(1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 11042673) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
PubChem CID11042673
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C(=O)C=C(C)[C@@]2(O)CC[C@H](C)C[C@@H]12
InChIInChI=1S/C15H22O2/c1-9(2)14-12-7-10(3)5-6-15(12,17)11(4)8-13(14)16/h8,10,12,14,17H,1,5-7H2,2-4H3/t10-,12-,14-,15-/m0/s1
InChIKeyHOLIHXDZFDKQLT-LVGORTOPSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one (CID 11042673) is (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is C=C(C)[C@@H]1C(=O)C=C(C)[C@@]2(O)CC[C@H](C)C[C@@H]12.
What is the InChIKey of (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is HOLIHXDZFDKQLT-LVGORTOPSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)14-12-7-10(3)5-6-15(12,17)11(4)8-13(14)16/h8,10,12,14,17H,1,5-7H2,2-4H3/t10-,12-,14-,15-/m0/s1.
What are the key properties of (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one?
(1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7S,8aS)-4a-hydroxy-4,7-dimethyl-1-prop-1-en-2-yl-1,5,6,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 11042673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).