ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate

C27H29O8P — CID 71614011

IUPACethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)CC(C)(C)C[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C27H29O8P/c1-4-31-26(29)25-21(22-15-16-24(28)32-22)17-27(2,3)18-23(25)35-36(30,33-19-11-7-5-8-12-19)34-20-13-9-6-10-14-20/h5-16,21-22H,4,17-18H2,1-3H3/t21-,22-/m1/s1
InChIKeyZFMFWJKWMJVDLI-FGZHOGPDSA-N
MW512.50 g/mol
LogP6.00
Rot. Bonds9

About ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate

ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate (PubChem CID 71614011) has the molecular formula C27H29O8P and a molecular weight of 512.50 g/mol. Its IUPAC name is ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
PubChem CID71614011
Molecular FormulaC27H29O8P
Molecular Weight512.50 g/mol
Exact Mass512.16
IUPAC Nameethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)CC(C)(C)C[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C27H29O8P/c1-4-31-26(29)25-21(22-15-16-24(28)32-22)17-27(2,3)18-23(25)35-36(30,33-19-11-7-5-8-12-19)34-20-13-9-6-10-14-20/h5-16,21-22H,4,17-18H2,1-3H3/t21-,22-/m1/s1
InChIKeyZFMFWJKWMJVDLI-FGZHOGPDSA-N
XLogP6.00
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl phenyl phosphate;ethane;trimethyl phosphate
CID 90867053
triphenyl phosphate;hydrate
CID 66881958
diphenoxyphosphoryl 4-ethylbenzoate
CID 175366295
ethyl (2E)-2-cyano-2-diphenoxyphosphoryloxyiminoacetate
CID 59360861
diphenoxyphosphoryl diphenyl phosphate;propane
CID 162105616
ethyl (2R)-5-oxo-4-phenyl-2-propan-2-yl-2H-furan-3-carboxylate
CID 101448168
hydroxy phenyl (4-phenylphenyl) phosphate
CID 139950736
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
ethyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 45097113
ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 15514811
2-[(R)-diethoxyphosphoryl-hydroxy-(2-methylphenyl)methyl]-2H-furan-5-one
CID 102364757
ethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3107302

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate (CID 71614011) is ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(OP(=O)(Oc2ccccc2)Oc2ccccc2)CC(C)(C)C[C@@H]1[C@H]1C=CC(=O)O1.
What is the InChIKey of ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The InChIKey is ZFMFWJKWMJVDLI-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H29O8P/c1-4-31-26(29)25-21(22-15-16-24(28)32-22)17-27(2,3)18-23(25)35-36(30,33-19-11-7-5-8-12-19)34-20-13-9-6-10-14-20/h5-16,21-22H,4,17-18H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate has a molecular weight of 512.50 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-diphenoxyphosphoryloxy-4,4-dimethyl-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 71614011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).