[(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate

C38H40O12P2 — CID 11181793

IUPAC[(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C=C[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H40O12P2/c1-29(39)47-37-35(49-51(41,43-25-31-15-7-3-8-16-31)44-26-32-17-9-4-10-18-32)23-24-36(38(37)48-30(2)40)50-52(42,45-27-33-19-11-5-12-20-33)46-28-34-21-13-6-14-22-34/h3-24,35-38H,25-28H2,1-2H3/t35-,36-,37+,38+/m0/s1
InChIKeyQLSVELHCSALTFQ-CDBYGCFJSA-N
MW750.67 g/mol
LogP8.27
Rot. Bonds18

About [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate

[(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate (PubChem CID 11181793) has the molecular formula C38H40O12P2 and a molecular weight of 750.67 g/mol. Its IUPAC name is [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate
PubChem CID11181793
Molecular FormulaC38H40O12P2
Molecular Weight750.67 g/mol
Exact Mass750.20
IUPAC Name[(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C=C[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H40O12P2/c1-29(39)47-37-35(49-51(41,43-25-31-15-7-3-8-16-31)44-26-32-17-9-4-10-18-32)23-24-36(38(37)48-30(2)40)50-52(42,45-27-33-19-11-5-12-20-33)46-28-34-21-13-6-14-22-34/h3-24,35-38H,25-28H2,1-2H3/t35-,36-,37+,38+/m0/s1
InChIKeyQLSVELHCSALTFQ-CDBYGCFJSA-N
XLogP8.27
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.67
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate (CID 11181793) is [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)C=C[C@@H]1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate?
The InChIKey is QLSVELHCSALTFQ-CDBYGCFJSA-N. The full InChI is InChI=1S/C38H40O12P2/c1-29(39)47-37-35(49-51(41,43-25-31-15-7-3-8-16-31)44-26-32-17-9-4-10-18-32)23-24-36(38(37)48-30(2)40)50-52(42,45-27-33-19-11-5-12-20-33)46-28-34-21-13-6-14-22-34/h3-24,35-38H,25-28H2,1-2H3/t35-,36-,37+,38+/m0/s1.
What are the key properties of [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate?
[(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate has a molecular weight of 750.67 g/mol, XLogP of 8.27, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6S)-6-acetyloxy-2,5-bis[bis(phenylmethoxy)phosphoryloxy]cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11181793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).