(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

C23H28O2 — CID 101159547

IUPAC(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(C(=O)/C=C/c2ccccc2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C23H28O2/c1-16-19(25)15-20-22(2,3)13-8-14-23(20,4)21(16)18(24)12-11-17-9-6-5-7-10-17/h5-7,9-12,20H,8,13-15H2,1-4H3/b12-11+/t20-,23-/m0/s1
InChIKeyDGVPAMWCPJHWGK-COPMYHSASA-N
MW336.48 g/mol
LogP5.39
Rot. Bonds3

About (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one

(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (PubChem CID 101159547) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
PubChem CID101159547
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
SMILESCC1=C(C(=O)/C=C/c2ccccc2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C23H28O2/c1-16-19(25)15-20-22(2,3)13-8-14-23(20,4)21(16)18(24)12-11-17-9-6-5-7-10-17/h5-7,9-12,20H,8,13-15H2,1-4H3/b12-11+/t20-,23-/m0/s1
InChIKeyDGVPAMWCPJHWGK-COPMYHSASA-N
XLogP5.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14633131
[1,1,4a-trimethyl-6-oxo-9-[(E)-2-phenylethenyl]-2,3,4,8a,10,10a-hexahydrophenanthren-9-yl]oxidanium
CID 166444820
(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
[(1R,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164929
1-(2-bromocyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 130300543
4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one
CID 139654686
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
CID 52919380
(4aS)-6-hydroxy-1,1,4a,7-tetramethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134169933
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide
CID 1350008

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The IUPAC name of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one (CID 101159547) is (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one.
What is the SMILES notation for (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The canonical SMILES for (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is CC1=C(C(=O)/C=C/c2ccccc2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O.
What is the InChIKey of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
The InChIKey is DGVPAMWCPJHWGK-COPMYHSASA-N. The full InChI is InChI=1S/C23H28O2/c1-16-19(25)15-20-22(2,3)13-8-14-23(20,4)21(16)18(24)12-11-17-9-6-5-7-10-17/h5-7,9-12,20H,8,13-15H2,1-4H3/b12-11+/t20-,23-/m0/s1.
What are the key properties of (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one?
(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one has a molecular weight of 336.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one is sourced from PubChem (CID 101159547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).