(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O2 — CID 11128252

IUPAC(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@H](O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14-,15+/m1/s1
InChIKeyAHROGQKIGMNGTG-FKGLVLAHSA-N
MW234.34 g/mol
LogP2.88
Rot. Bonds1

About (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11128252) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11128252
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC=C(C)[C@@H]1C[C@@H](O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14-,15+/m1/s1
InChIKeyAHROGQKIGMNGTG-FKGLVLAHSA-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 (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11128252) is (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is C=C(C)[C@@H]1C[C@@H](O)C2=CC(=O)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is AHROGQKIGMNGTG-FKGLVLAHSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h7,10-11,14,17H,1,5-6,8H2,2-4H3/t10-,11-,14-,15+/m1/s1.
What are the key properties of (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-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 (4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11128252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).