(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one

C26H28NO4P — CID 102187891

IUPAC(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one
SMILESC=CCC[C@H](NP(=O)(c1ccccc1)c1ccccc1)[C@@H](O)C(=O)c1ccccc1OC
InChIInChI=1S/C26H28NO4P/c1-3-4-18-23(26(29)25(28)22-17-11-12-19-24(22)31-2)27-32(30,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h3,5-17,19,23,26,29H,1,4,18H2,2H3,(H,27,30)/t23-,26+/m0/s1
InChIKeySLSQMVLOBQLUGN-JYFHCDHNSA-N
MW449.49 g/mol
LogP4.09
Rot. Bonds11

About (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one

(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one (PubChem CID 102187891) has the molecular formula C26H28NO4P and a molecular weight of 449.49 g/mol. Its IUPAC name is (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one
PubChem CID102187891
Molecular FormulaC26H28NO4P
Molecular Weight449.49 g/mol
Exact Mass449.18
IUPAC Name(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one
SMILESC=CCC[C@H](NP(=O)(c1ccccc1)c1ccccc1)[C@@H](O)C(=O)c1ccccc1OC
InChIInChI=1S/C26H28NO4P/c1-3-4-18-23(26(29)25(28)22-17-11-12-19-24(22)31-2)27-32(30,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h3,5-17,19,23,26,29H,1,4,18H2,2H3,(H,27,30)/t23-,26+/m0/s1
InChIKeySLSQMVLOBQLUGN-JYFHCDHNSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-3-cyclohexyl-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
CID 102187904
(2R,3R)-3-(4-bromophenyl)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)propan-1-one
CID 101242769
2-methoxy-N-prop-2-enylbenzamide
CID 4063222
1-(2-methoxyphenyl)-2-(prop-2-enylamino)propan-1-one
CID 82100978
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-3-phenylbutan-1-one
CID 102254058
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
N-[(E,2R,3S)-2-hydroxy-1-(2-methoxyphenyl)-1-oxo-6-phenylhex-5-en-3-yl]-3,3-dimethylbutanamide
CID 134926693
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
CID 118952443
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-methoxy-3-(2-methoxyphenyl)-3-oxopropanoic acid
CID 54172457
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one?
The IUPAC name of (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one (CID 102187891) is (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one.
What is the SMILES notation for (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one?
The canonical SMILES for (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one is C=CCC[C@H](NP(=O)(c1ccccc1)c1ccccc1)[C@@H](O)C(=O)c1ccccc1OC.
What is the InChIKey of (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one?
The InChIKey is SLSQMVLOBQLUGN-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H28NO4P/c1-3-4-18-23(26(29)25(28)22-17-11-12-19-24(22)31-2)27-32(30,20-13-7-5-8-14-20)21-15-9-6-10-16-21/h3,5-17,19,23,26,29H,1,4,18H2,2H3,(H,27,30)/t23-,26+/m0/s1.
What are the key properties of (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one?
(2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one has a molecular weight of 449.49 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(diphenylphosphorylamino)-2-hydroxy-1-(2-methoxyphenyl)hept-6-en-1-one is sourced from PubChem (CID 102187891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).