[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene

C27H31O2P — CID 102124094

IUPAC[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31O2P/c1-22(19-23(2)27(29-3)20-24-13-7-4-8-14-24)21-30(28,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-19,23,27H,20-21H2,1-3H3/b22-19+/t23-,27-/m0/s1
InChIKeyCXUBQMITIGKCOJ-ZWNQWHRTSA-N
MW418.52 g/mol
LogP5.84
Rot. Bonds9

About [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene

[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene (PubChem CID 102124094) has the molecular formula C27H31O2P and a molecular weight of 418.52 g/mol. Its IUPAC name is [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene.

Molecular Properties

Compound Name[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene
PubChem CID102124094
Molecular FormulaC27H31O2P
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC Name[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene
SMILESCO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31O2P/c1-22(19-23(2)27(29-3)20-24-13-7-4-8-14-24)21-30(28,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-19,23,27H,20-21H2,1-3H3/b22-19+/t23-,27-/m0/s1
InChIKeyCXUBQMITIGKCOJ-ZWNQWHRTSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6-bromo-2-methoxy-3,5-dimethylhex-4-enyl)benzene
CID 71340439
2-[(E,4S,5S)-5-methoxy-2,4-dimethyl-6-phenylhex-2-enyl]sulfonyl-1,3-benzothiazole
CID 102124095
CID 102143449
CID 102143449
(2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid
CID 90738494
methyl (2S,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoate
CID 91307008
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-acetamido-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]propanoic acid
CID 10366183
[(2S,3S,4E,6E)-7-ethyl-2-methoxy-3,5-dimethyltrideca-4,6-dienyl]benzene
CID 10736108
3-methoxy-4-phenylbutane-1,2-diol
CID 139743448
(3R,4R)-1-[tert-butyl(dimethyl)silyl]-4-[(1E,3E,5R,6R)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-3-methylazetidin-2-one
CID 134981748
[(2S,3S)-2-methoxy-3-methylhex-4-ynyl]benzene
CID 10821998
(NZ)-N-(1-diphenylphosphorylpropan-2-ylidene)hydroxylamine
CID 102093434
(3R,6S)-2,3,6-trihydroxy-7-methoxy-1,8-diphenyloctane-4,5-dione
CID 54250401

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene?
The IUPAC name of [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene (CID 102124094) is [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene.
What is the SMILES notation for [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene?
The canonical SMILES for [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene is CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(\C)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene?
The InChIKey is CXUBQMITIGKCOJ-ZWNQWHRTSA-N. The full InChI is InChI=1S/C27H31O2P/c1-22(19-23(2)27(29-3)20-24-13-7-4-8-14-24)21-30(28,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-19,23,27H,20-21H2,1-3H3/b22-19+/t23-,27-/m0/s1.
What are the key properties of [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene?
[(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene has a molecular weight of 418.52 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-6-diphenylphosphoryl-2-methoxy-3,5-dimethylhex-4-enyl]benzene is sourced from PubChem (CID 102124094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).