(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

C32H38O4 — CID 125113875

IUPAC(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
SMILESC=C(C)[C@H]1CC(=O)[C@](C)(C/C=C(/OCC)c2ccccc2)[C@@H]([C@H]2CCc3cc(OC)ccc3C2=O)C1
InChIInChI=1S/C32H38O4/c1-6-36-29(22-10-8-7-9-11-22)16-17-32(4)28(19-24(21(2)3)20-30(32)33)27-14-12-23-18-25(35-5)13-15-26(23)31(27)34/h7-11,13,15-16,18,24,27-28H,2,6,12,14,17,19-20H2,1,3-5H3/b29-16+/t24-,27-,28-,32-/m1/s1
InChIKeyPGQLBXKFCDRNTP-VMEZBLCFSA-N
MW486.65 g/mol
LogP7.09
Rot. Bonds8

About (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

(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 (PubChem CID 125113875) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125113875
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name(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
SMILESC=C(C)[C@H]1CC(=O)[C@](C)(C/C=C(/OCC)c2ccccc2)[C@@H]([C@H]2CCc3cc(OC)ccc3C2=O)C1
InChIInChI=1S/C32H38O4/c1-6-36-29(22-10-8-7-9-11-22)16-17-32(4)28(19-24(21(2)3)20-30(32)33)27-14-12-23-18-25(35-5)13-15-26(23)31(27)34/h7-11,13,15-16,18,24,27-28H,2,6,12,14,17,19-20H2,1,3-5H3/b29-16+/t24-,27-,28-,32-/m1/s1
InChIKeyPGQLBXKFCDRNTP-VMEZBLCFSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1CC(=O)[C@](C)(C/C=C(/OCC)c2ccccc2)[C@@H]([C@H]2CCc3cc(OC)ccc3C2=O)C1.
What is the InChIKey of (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?
The InChIKey is PGQLBXKFCDRNTP-VMEZBLCFSA-N. The full InChI is InChI=1S/C32H38O4/c1-6-36-29(22-10-8-7-9-11-22)16-17-32(4)28(19-24(21(2)3)20-30(32)33)27-14-12-23-18-25(35-5)13-15-26(23)31(27)34/h7-11,13,15-16,18,24,27-28H,2,6,12,14,17,19-20H2,1,3-5H3/b29-16+/t24-,27-,28-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.65 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125113875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).