[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate

C25H31O9P — CID 101272986

IUPAC[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate
SMILESCOP1(=O)C[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(O)COC(C)=O
InChIInChI=1S/C25H31O9P/c1-18(26)33-17-25(28)24(32-15-21-12-8-5-9-13-21)23(31-14-20-10-6-4-7-11-20)22(34-19(2)27)16-35(25,29)30-3/h4-13,22-24,28H,14-17H2,1-3H3/t22-,23+,24+,25?,35?/m1/s1
InChIKeyKJDYKMYAUXBACJ-WVENYRNHSA-N
MW506.49 g/mol
LogP3.28
Rot. Bonds10

About [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate

[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate (PubChem CID 101272986) has the molecular formula C25H31O9P and a molecular weight of 506.49 g/mol. Its IUPAC name is [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate
PubChem CID101272986
Molecular FormulaC25H31O9P
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC Name[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate
SMILESCOP1(=O)C[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(O)COC(C)=O
InChIInChI=1S/C25H31O9P/c1-18(26)33-17-25(28)24(32-15-21-12-8-5-9-13-21)23(31-14-20-10-6-4-7-11-20)22(34-19(2)27)16-35(25,29)30-3/h4-13,22-24,28H,14-17H2,1-3H3/t22-,23+,24+,25?,35?/m1/s1
InChIKeyKJDYKMYAUXBACJ-WVENYRNHSA-N
XLogP3.28
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-4,5-diacetyloxy-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 66906843
[(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate
CID 134930068
[(5R,7R,8R)-7-acetyloxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methyl acetate
CID 91071180
[(2R,3S,4S)-4-acetyloxy-2-[(1S)-1-methylsulfonyloxyethyl]-3-phenylmethoxyoxolan-2-yl]methyl acetate
CID 146028794
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-3-yl] acetate
CID 71814775

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate (CID 101272986) is [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate is COP1(=O)C[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1(O)COC(C)=O.
What is the InChIKey of [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate?
The InChIKey is KJDYKMYAUXBACJ-WVENYRNHSA-N. The full InChI is InChI=1S/C25H31O9P/c1-18(26)33-17-25(28)24(32-15-21-12-8-5-9-13-21)23(31-14-20-10-6-4-7-11-20)22(34-19(2)27)16-35(25,29)30-3/h4-13,22-24,28H,14-17H2,1-3H3/t22-,23+,24+,25?,35?/m1/s1.
What are the key properties of [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate?
[(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate has a molecular weight of 506.49 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-5-acetyloxy-2-hydroxy-1-methoxy-1-oxo-3,4-bis(phenylmethoxy)-1λ5-phosphinan-2-yl]methyl acetate is sourced from PubChem (CID 101272986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).