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

C15H22O — CID 11830928

IUPAC(1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@H]1C(=O)C=C(C)[C@@H]2CC[C@H](C)C[C@@H]12
InChIInChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h8,10,12-13,15H,1,5-7H2,2-4H3/t10-,12-,13+,15-/m0/s1
InChIKeySIZHTHJIDBXZNM-DNVSUFBTSA-N
MW218.34 g/mol
LogP3.76
Rot. Bonds1

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

(1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 11830928) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID11830928
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC=C(C)[C@@H]1C(=O)C=C(C)[C@@H]2CC[C@H](C)C[C@@H]12
InChIInChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h8,10,12-13,15H,1,5-7H2,2-4H3/t10-,12-,13+,15-/m0/s1
InChIKeySIZHTHJIDBXZNM-DNVSUFBTSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 11830928) is (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is C=C(C)[C@@H]1C(=O)C=C(C)[C@@H]2CC[C@H](C)C[C@@H]12.
What is the InChIKey of (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is SIZHTHJIDBXZNM-DNVSUFBTSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h8,10,12-13,15H,1,5-7H2,2-4H3/t10-,12-,13+,15-/m0/s1.
What are the key properties of (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7S,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 11830928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).