2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid

C32H38F2O10 — CID 59466936

IUPAC2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(OC(F)F)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C32H38F2O10/c1-19(20(2)35)14-15-24(42-30(38)21-10-7-6-8-11-21)28-25(43-32(3,4)44-28)13-9-12-22-16-23(41-31(33)34)17-26(40-18-39-5)27(22)29(36)37/h6-12,14-17,19-20,24-25,28,31,35H,13,18H2,1-5H3,(H,36,37)/b12-9+,15-14-/t19-,20+,24?,25+,28-/m1/s1
InChIKeyVGMDUQJDUJIMET-PYADVYGFSA-N
MW620.64 g/mol
LogP5.69
Rot. Bonds15

About 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid

2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid (PubChem CID 59466936) has the molecular formula C32H38F2O10 and a molecular weight of 620.64 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid
PubChem CID59466936
Molecular FormulaC32H38F2O10
Molecular Weight620.64 g/mol
Exact Mass620.24
IUPAC Name2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(OC(F)F)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C32H38F2O10/c1-19(20(2)35)14-15-24(42-30(38)21-10-7-6-8-11-21)28-25(43-32(3,4)44-28)13-9-12-22-16-23(41-31(33)34)17-26(40-18-39-5)27(22)29(36)37/h6-12,14-17,19-20,24-25,28,31,35H,13,18H2,1-5H3,(H,36,37)/b12-9+,15-14-/t19-,20+,24?,25+,28-/m1/s1
InChIKeyVGMDUQJDUJIMET-PYADVYGFSA-N
XLogP5.69
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid?
The IUPAC name of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid (CID 59466936) is 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid?
The canonical SMILES for 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid is COCOc1cc(OC(F)F)cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(/C=C\[C@@H](C)[C@H](C)O)OC(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid?
The InChIKey is VGMDUQJDUJIMET-PYADVYGFSA-N. The full InChI is InChI=1S/C32H38F2O10/c1-19(20(2)35)14-15-24(42-30(38)21-10-7-6-8-11-21)28-25(43-32(3,4)44-28)13-9-12-22-16-23(41-31(33)34)17-26(40-18-39-5)27(22)29(36)37/h6-12,14-17,19-20,24-25,28,31,35H,13,18H2,1-5H3,(H,36,37)/b12-9+,15-14-/t19-,20+,24?,25+,28-/m1/s1.
What are the key properties of 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid?
2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid has a molecular weight of 620.64 g/mol, XLogP of 5.69, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-benzoyloxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(difluoromethoxy)-6-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 59466936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).