(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one

C43H45O5P — CID 10963449

IUPAC(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
SMILESCOc1ccc(CO[C@H]2C[C@@H](COCc3ccccc3)O[C@H]2[C@@H](C)CC(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H45O5P/c1-33(27-36(44)32-49(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41)43-42(47-30-35-23-25-37(45-2)26-24-35)28-38(48-43)31-46-29-34-15-7-3-8-16-34/h3-26,32-33,38,42-43H,27-31H2,1-2H3/t33-,38-,42-,43-/m0/s1
InChIKeyYOMXXCHZNUYTKA-UFOLSUSXSA-N
MW672.80 g/mol
LogP7.35
Rot. Bonds15

About (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one

(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one (PubChem CID 10963449) has the molecular formula C43H45O5P and a molecular weight of 672.80 g/mol. Its IUPAC name is (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
PubChem CID10963449
Molecular FormulaC43H45O5P
Molecular Weight672.80 g/mol
Exact Mass672.30
IUPAC Name(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
SMILESCOc1ccc(CO[C@H]2C[C@@H](COCc3ccccc3)O[C@H]2[C@@H](C)CC(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C43H45O5P/c1-33(27-36(44)32-49(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41)43-42(47-30-35-23-25-37(45-2)26-24-35)28-38(48-43)31-46-29-34-15-7-3-8-16-34/h3-26,32-33,38,42-43H,27-31H2,1-2H3/t33-,38-,42-,43-/m0/s1
InChIKeyYOMXXCHZNUYTKA-UFOLSUSXSA-N
XLogP7.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
(1R)-1-(4-methoxyphenyl)-2-[(2R,4R,5S,6R)-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethanol
CID 11167459
(3R)-3-[(2R,3R,5R,6R)-3-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methoxy]propanal
CID 11191617
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
(2S,3S,4S,6S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11037694
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
1-[(2S,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethane-1,2-diol
CID 25170284
(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
CID 24796955
(2R,3R,4S,5S,6R)-3,4-dimethoxy-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-2-ol
CID 171123644
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate
CID 101341512
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one?
The IUPAC name of (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one (CID 10963449) is (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one.
What is the SMILES notation for (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one?
The canonical SMILES for (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one is COc1ccc(CO[C@H]2C[C@@H](COCc3ccccc3)O[C@H]2[C@@H](C)CC(=O)C=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one?
The InChIKey is YOMXXCHZNUYTKA-UFOLSUSXSA-N. The full InChI is InChI=1S/C43H45O5P/c1-33(27-36(44)32-49(39-17-9-4-10-18-39,40-19-11-5-12-20-40)41-21-13-6-14-22-41)43-42(47-30-35-23-25-37(45-2)26-24-35)28-38(48-43)31-46-29-34-15-7-3-8-16-34/h3-26,32-33,38,42-43H,27-31H2,1-2H3/t33-,38-,42-,43-/m0/s1.
What are the key properties of (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one?
(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one has a molecular weight of 672.80 g/mol, XLogP of 7.35, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one is sourced from PubChem (CID 10963449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).