(3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one

C24H32O4 — CID 10715057

IUPAC(3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one
SMILESCOc1ccc(CO[C@@H](CC(=O)C[C@H](O)CCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C24H32O4/c1-18(2)24(28-17-20-10-13-23(27-3)14-11-20)16-22(26)15-21(25)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,21,24-25H,9,12,15-17H2,1-3H3/t21-,24+/m1/s1
InChIKeyMPFAWBVNBMJZQP-QPPBQGQZSA-N
MW384.52 g/mol
LogP4.58
Rot. Bonds12

About (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one

(3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one (PubChem CID 10715057) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one.

Molecular Properties

Compound Name(3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one
PubChem CID10715057
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one
SMILESCOc1ccc(CO[C@@H](CC(=O)C[C@H](O)CCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C24H32O4/c1-18(2)24(28-17-20-10-13-23(27-3)14-11-20)16-22(26)15-21(25)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,21,24-25H,9,12,15-17H2,1-3H3/t21-,24+/m1/s1
InChIKeyMPFAWBVNBMJZQP-QPPBQGQZSA-N
XLogP4.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one?
The IUPAC name of (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one (CID 10715057) is (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one.
What is the SMILES notation for (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one?
The canonical SMILES for (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one is COc1ccc(CO[C@@H](CC(=O)C[C@H](O)CCc2ccccc2)C(C)C)cc1.
What is the InChIKey of (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one?
The InChIKey is MPFAWBVNBMJZQP-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H32O4/c1-18(2)24(28-17-20-10-13-23(27-3)14-11-20)16-22(26)15-21(25)12-9-19-7-5-4-6-8-19/h4-8,10-11,13-14,18,21,24-25H,9,12,15-17H2,1-3H3/t21-,24+/m1/s1.
What are the key properties of (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one?
(3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one has a molecular weight of 384.52 g/mol, XLogP of 4.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-3-hydroxy-7-[(4-methoxyphenyl)methoxy]-8-methyl-1-phenylnonan-5-one is sourced from PubChem (CID 10715057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).