[(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate

C18H23O9P — CID 134930068

IUPAC[(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate
SMILESCOP1(=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H23O9P/c1-11(19)25-15-16(26-12(2)20)18(27-13(3)21)28(22,23-4)17(15)24-10-14-8-6-5-7-9-14/h5-9,15-18H,10H2,1-4H3/t15-,16-,17+,18+,28?/m1/s1
InChIKeyPDRZQZPWHVYERY-MHLDWTIFSA-N
MW414.35 g/mol
LogP2.22
Rot. Bonds7

About [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate

[(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate (PubChem CID 134930068) has the molecular formula C18H23O9P and a molecular weight of 414.35 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate
PubChem CID134930068
Molecular FormulaC18H23O9P
Molecular Weight414.35 g/mol
Exact Mass414.11
IUPAC Name[(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate
SMILESCOP1(=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H23O9P/c1-11(19)25-15-16(26-12(2)20)18(27-13(3)21)28(22,23-4)17(15)24-10-14-8-6-5-7-9-14/h5-9,15-18H,10H2,1-4H3/t15-,16-,17+,18+,28?/m1/s1
InChIKeyPDRZQZPWHVYERY-MHLDWTIFSA-N
XLogP2.22
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3S,4S,5R,6R)-5,6-diacetyloxy-1-methoxy-1-oxo-4-phenylmethoxy-2-(phenylmethoxymethyl)-1λ5-phosphinan-3-yl] acetate
CID 23419532
[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-2-methoxy-2-oxo-4,5-bis(phenylmethoxy)-1,2λ5-oxaphosphinan-3-yl] acetate
CID 71814775
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
(4-phenylmethoxycyclopent-2-en-1-yl) acetate
CID 22754072
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452
methyl (1S,3R,4R,5R,6S)-4,5-diacetyloxy-3-phenylmethoxy-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 102063357

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate (CID 134930068) is [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate is COP1(=O)[C@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate?
The InChIKey is PDRZQZPWHVYERY-MHLDWTIFSA-N. The full InChI is InChI=1S/C18H23O9P/c1-11(19)25-15-16(26-12(2)20)18(27-13(3)21)28(22,23-4)17(15)24-10-14-8-6-5-7-9-14/h5-9,15-18H,10H2,1-4H3/t15-,16-,17+,18+,28?/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate?
[(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate has a molecular weight of 414.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4,5-diacetyloxy-1-methoxy-1-oxo-2-phenylmethoxy-1λ5-phospholan-3-yl] acetate is sourced from PubChem (CID 134930068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).