[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene

C28H40O8P2 — CID 101014394

IUPAC[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene
SMILESCCOP(=O)(C[C@@H]1C(P(=O)(OCC)OCC)=C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCC
InChIInChI=1S/C28H40O8P2/c1-5-33-37(29,34-6-2)22-25-27(38(30,35-7-3)36-8-4)19-26(31-20-23-15-11-9-12-16-23)28(25)32-21-24-17-13-10-14-18-24/h9-19,25-26,28H,5-8,20-22H2,1-4H3/t25-,26+,28+/m1/s1
InChIKeyBAKDSJZYOWYESK-PBWSGDRGSA-N
MW566.57 g/mol
LogP7.20
Rot. Bonds17

About [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene

[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene (PubChem CID 101014394) has the molecular formula C28H40O8P2 and a molecular weight of 566.57 g/mol. Its IUPAC name is [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene
PubChem CID101014394
Molecular FormulaC28H40O8P2
Molecular Weight566.57 g/mol
Exact Mass566.22
IUPAC Name[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene
SMILESCCOP(=O)(C[C@@H]1C(P(=O)(OCC)OCC)=C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCC
InChIInChI=1S/C28H40O8P2/c1-5-33-37(29,34-6-2)22-25-27(38(30,35-7-3)36-8-4)19-26(31-20-23-15-11-9-12-16-23)28(25)32-21-24-17-13-10-14-18-24/h9-19,25-26,28H,5-8,20-22H2,1-4H3/t25-,26+,28+/m1/s1
InChIKeyBAKDSJZYOWYESK-PBWSGDRGSA-N
XLogP7.20
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 122389774
tert-butyl-[[(1S,3R,5S,6R,7R,8S,9S)-8-(diethoxyphosphorylmethyl)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]-dimethylsilane
CID 57343236
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
1-diethoxyphosphoryl-N-phenylmethoxymethanamine
CID 11832560
2-diethoxyphosphorylethylbenzene
CID 3448525
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
(2S,3R,4S,5R)-1-(2-diethoxyphosphorylacetyl)-2-methyl-3,4,5-tris(phenylmethoxy)piperidine-2-carbaldehyde
CID 11411021
CID 101008861
CID 101008861
[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
CID 101053260
1-diethoxyphosphoryl-4-methyl-2-phenylmethoxybenzene
CID 90989382
benzyl ethyl methyl phosphate
CID 152677778
(2S,3R,4R,5S,6S)-2-[diethoxyphosphoryl(difluoro)methyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 72712838

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene?
The IUPAC name of [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene (CID 101014394) is [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene.
What is the SMILES notation for [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene?
The canonical SMILES for [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene is CCOP(=O)(C[C@@H]1C(P(=O)(OCC)OCC)=C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)OCC.
What is the InChIKey of [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene?
The InChIKey is BAKDSJZYOWYESK-PBWSGDRGSA-N. The full InChI is InChI=1S/C28H40O8P2/c1-5-33-37(29,34-6-2)22-25-27(38(30,35-7-3)36-8-4)19-26(31-20-23-15-11-9-12-16-23)28(25)32-21-24-17-13-10-14-18-24/h9-19,25-26,28H,5-8,20-22H2,1-4H3/t25-,26+,28+/m1/s1.
What are the key properties of [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene?
[(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene has a molecular weight of 566.57 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S)-3-diethoxyphosphoryl-4-(diethoxyphosphorylmethyl)-5-phenylmethoxycyclopent-2-en-1-yl]oxymethylbenzene is sourced from PubChem (CID 101014394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).