(3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C14H22O2 — CID 68965320

IUPAC(3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC/C=C1/C[C@@]2(C)C(CCC[C@@H]2O)C(C)C1=O
InChIInChI=1S/C14H22O2/c1-4-10-8-14(3)11(9(2)13(10)16)6-5-7-12(14)15/h4,9,11-12,15H,5-8H2,1-3H3/b10-4-/t9?,11?,12-,14-/m0/s1
InChIKeyFDMLFNOYJDYLGT-WZSWNFCLSA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds

About (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one

(3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 68965320) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID68965320
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESC/C=C1/C[C@@]2(C)C(CCC[C@@H]2O)C(C)C1=O
InChIInChI=1S/C14H22O2/c1-4-10-8-14(3)11(9(2)13(10)16)6-5-7-12(14)15/h4,9,11-12,15H,5-8H2,1-3H3/b10-4-/t9?,11?,12-,14-/m0/s1
InChIKeyFDMLFNOYJDYLGT-WZSWNFCLSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 68965320) is (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is C/C=C1/C[C@@]2(C)C(CCC[C@@H]2O)C(C)C1=O.
What is the InChIKey of (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is FDMLFNOYJDYLGT-WZSWNFCLSA-N. The full InChI is InChI=1S/C14H22O2/c1-4-10-8-14(3)11(9(2)13(10)16)6-5-7-12(14)15/h4,9,11-12,15H,5-8H2,1-3H3/b10-4-/t9?,11?,12-,14-/m0/s1.
What are the key properties of (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
(3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4aS,5S)-3-ethylidene-5-hydroxy-1,4a-dimethyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 68965320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).