2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

C28H32O4 — CID 101390841

IUPAC2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCO/C(=C\C[C@]1(C)C(=O)CC[C@H]1C1CCc2cc(OC)ccc2C1=O)c1ccccc1
InChIInChI=1S/C28H32O4/c1-4-32-25(19-8-6-5-7-9-19)16-17-28(2)24(14-15-26(28)29)23-12-10-20-18-21(31-3)11-13-22(20)27(23)30/h5-9,11,13,16,18,23-24H,4,10,12,14-15,17H2,1-3H3/b25-16-/t23?,24-,28-/m0/s1
InChIKeyCIRFLXRSXYUVKE-BNRYTMEBSA-N
MW432.56 g/mol
LogP5.89
Rot. Bonds7

About 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one

2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 101390841) has the molecular formula C28H32O4 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID101390841
Molecular FormulaC28H32O4
Molecular Weight432.56 g/mol
Exact Mass432.23
IUPAC Name2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCO/C(=C\C[C@]1(C)C(=O)CC[C@H]1C1CCc2cc(OC)ccc2C1=O)c1ccccc1
InChIInChI=1S/C28H32O4/c1-4-32-25(19-8-6-5-7-9-19)16-17-28(2)24(14-15-26(28)29)23-12-10-20-18-21(31-3)11-13-22(20)27(23)30/h5-9,11,13,16,18,23-24H,4,10,12,14-15,17H2,1-3H3/b25-16-/t23?,24-,28-/m0/s1
InChIKeyCIRFLXRSXYUVKE-BNRYTMEBSA-N
XLogP5.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(1R,2R,5R)-2-[(E)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 125113875
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
diethyl 2-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-methylpropanedioate
CID 86332149
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate
CID 22507161
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
ethyl [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 6949894
ethyl (1-oxo-2,3-dihydroinden-5-yl) carbonate
CID 90023726
methyl (8S,12S,13R,14R)-3-methoxy-17-oxo-12-(2-oxoethyl)-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-13-carboxylate
CID 134949654
2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 101390841) is 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is CCO/C(=C\C[C@]1(C)C(=O)CC[C@H]1C1CCc2cc(OC)ccc2C1=O)c1ccccc1.
What is the InChIKey of 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is CIRFLXRSXYUVKE-BNRYTMEBSA-N. The full InChI is InChI=1S/C28H32O4/c1-4-32-25(19-8-6-5-7-9-19)16-17-28(2)24(14-15-26(28)29)23-12-10-20-18-21(31-3)11-13-22(20)27(23)30/h5-9,11,13,16,18,23-24H,4,10,12,14-15,17H2,1-3H3/b25-16-/t23?,24-,28-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 432.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[(Z)-3-ethoxy-3-phenylprop-2-enyl]-2-methyl-3-oxocyclopentyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 101390841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).