(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one

C32H40O4 — CID 163102607

IUPAC(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one
SMILESCCCCC[C@H](C)CCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C32H40O4/c1-4-5-7-10-23(2)11-8-6-9-12-30(34)29(19-24-13-18-31(35)32(20-24)36-3)26-15-14-25-16-17-28(33)22-27(25)21-26/h9,12-18,20-23,29,33,35H,4-8,10-11,19H2,1-3H3/t23-,29+/m0/s1
InChIKeyOJPKQLQEEGLAGA-MUAVYFROSA-N
MW488.67 g/mol
LogP8.10
Rot. Bonds14

About (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one

(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one (PubChem CID 163102607) has the molecular formula C32H40O4 and a molecular weight of 488.67 g/mol. Its IUPAC name is (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one.

Molecular Properties

Compound Name(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one
PubChem CID163102607
Molecular FormulaC32H40O4
Molecular Weight488.67 g/mol
Exact Mass488.29
IUPAC Name(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one
SMILESCCCCC[C@H](C)CCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1
InChIInChI=1S/C32H40O4/c1-4-5-7-10-23(2)11-8-6-9-12-30(34)29(19-24-13-18-31(35)32(20-24)36-3)26-15-14-25-16-17-28(33)22-27(25)21-26/h9,12-18,20-23,29,33,35H,4-8,10-11,19H2,1-3H3/t23-,29+/m0/s1
InChIKeyOJPKQLQEEGLAGA-MUAVYFROSA-N
XLogP8.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
CID 162826227
(E,2R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-2-(7-hydroxynaphthalen-2-yl)dec-4-en-3-one
CID 162898704
2-[3-[3-hydroxy-6-[(E,2R)-1-(4-hydroxy-3-methoxyphenyl)-3-oxodec-4-en-2-yl]naphthalen-1-yl]propyl]guanidine
CID 162840173
2-(4-hydroxy-3-methoxyphenyl)icos-11-enamide
CID 57346587
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
2-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
CID 68625712
2-(4-hydroxy-3-methoxyphenyl)-N-[(E)-nonadec-9-en-2-yl]propanamide
CID 70402625
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
N-hydroxy-2-(4-hydroxy-3-methoxyphenyl)decanamide
CID 123800302
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 10027004
(E,2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylnon-6-enamide
CID 66589228
2-(4-hydroxy-3-methoxyphenyl)-N-phenylmethoxynonanamide
CID 123770580

Frequently Asked Questions

What is the IUPAC name of (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one?
The IUPAC name of (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one (CID 163102607) is (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one.
What is the SMILES notation for (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one?
The canonical SMILES for (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one is CCCCC[C@H](C)CCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1.
What is the InChIKey of (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one?
The InChIKey is OJPKQLQEEGLAGA-MUAVYFROSA-N. The full InChI is InChI=1S/C32H40O4/c1-4-5-7-10-23(2)11-8-6-9-12-30(34)29(19-24-13-18-31(35)32(20-24)36-3)26-15-14-25-16-17-28(33)22-27(25)21-26/h9,12-18,20-23,29,33,35H,4-8,10-11,19H2,1-3H3/t23-,29+/m0/s1.
What are the key properties of (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one?
(2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one has a molecular weight of 488.67 g/mol, XLogP of 8.10, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,9S)-1-(4-hydroxy-3-methoxyphenyl)-2-(7-hydroxynaphthalen-2-yl)-9-methyltetradec-4-en-3-one is sourced from PubChem (CID 163102607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).