(3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one

C19H29O7P — CID 56956535

IUPAC(3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one
SMILESCOP(=O)(CC(=O)[C@H](C)[C@@H](COCc1ccccc1)CC1OCCO1)OC
InChIInChI=1S/C19H29O7P/c1-15(18(20)14-27(21,22-2)23-3)17(11-19-25-9-10-26-19)13-24-12-16-7-5-4-6-8-16/h4-8,15,17,19H,9-14H2,1-3H3/t15-,17-/m1/s1
InChIKeyAWEQJTCHRFFJLT-NVXWUHKLSA-N
MW400.41 g/mol
LogP3.27
Rot. Bonds12

About (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one

(3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one (PubChem CID 56956535) has the molecular formula C19H29O7P and a molecular weight of 400.41 g/mol. Its IUPAC name is (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one.

Molecular Properties

Compound Name(3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one
PubChem CID56956535
Molecular FormulaC19H29O7P
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name(3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one
SMILESCOP(=O)(CC(=O)[C@H](C)[C@@H](COCc1ccccc1)CC1OCCO1)OC
InChIInChI=1S/C19H29O7P/c1-15(18(20)14-27(21,22-2)23-3)17(11-19-25-9-10-26-19)13-24-12-16-7-5-4-6-8-16/h4-8,15,17,19H,9-14H2,1-3H3/t15-,17-/m1/s1
InChIKeyAWEQJTCHRFFJLT-NVXWUHKLSA-N
XLogP3.27
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
CID 118184134
2-dimethoxyphosphoryl-1-[(4R)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 123135743
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
methyl (2S)-2-[[(2S)-oxiran-2-yl]methyl]-3-phenylmethoxypropanoate
CID 59131751
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-oxolan-2-yl]propanoate
CID 170255846
(2S,4S)-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 11459012
N-[(1S)-1-(1,3-dioxolan-2-yl)-2-phenylmethoxyethyl]-2-hydroxy-4-methylpentanamide
CID 68521296
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one?
The IUPAC name of (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one (CID 56956535) is (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one.
What is the SMILES notation for (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one?
The canonical SMILES for (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one is COP(=O)(CC(=O)[C@H](C)[C@@H](COCc1ccccc1)CC1OCCO1)OC.
What is the InChIKey of (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one?
The InChIKey is AWEQJTCHRFFJLT-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H29O7P/c1-15(18(20)14-27(21,22-2)23-3)17(11-19-25-9-10-26-19)13-24-12-16-7-5-4-6-8-16/h4-8,15,17,19H,9-14H2,1-3H3/t15-,17-/m1/s1.
What are the key properties of (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one?
(3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one has a molecular weight of 400.41 g/mol, XLogP of 3.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-dimethoxyphosphoryl-4-(1,3-dioxolan-2-ylmethyl)-3-methyl-5-phenylmethoxypentan-2-one is sourced from PubChem (CID 56956535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).