(1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

C15H24O2 — CID 11572218

IUPAC(1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](C)[C@]2(O)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(16)11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m0/s1
InChIKeyMJAMMXJTWIIYQD-CTHBEMJXSA-N
MW236.35 g/mol
LogP3.10
Rot. Bonds1

About (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one

(1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (PubChem CID 11572218) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
PubChem CID11572218
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](C)[C@]2(O)C1
InChIInChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(16)11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m0/s1
InChIKeyMJAMMXJTWIIYQD-CTHBEMJXSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one (CID 11572218) is (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is C=C(C)[C@@H]1CC[C@]2(C)CCC(=O)[C@H](C)[C@]2(O)C1.
What is the InChIKey of (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
The InChIKey is MJAMMXJTWIIYQD-CTHBEMJXSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)12-5-7-14(4)8-6-13(16)11(3)15(14,17)9-12/h11-12,17H,1,5-9H2,2-4H3/t11-,12+,14+,15+/m0/s1.
What are the key properties of (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one?
(1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7R,8aR)-8a-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 11572218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).