2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid

C30H38O9 — CID 101179204

IUPAC2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
SMILESCOc1ccc(CO[C@H](/C=C\C[C@@H](C)O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(OC)cc(O)c2C(=O)O)cc1
InChIInChI=1S/C30H38O9/c1-19(31)8-6-10-25(37-18-20-12-14-22(35-4)15-13-20)28-26(38-30(2,3)39-28)11-7-9-21-16-23(36-5)17-24(32)27(21)29(33)34/h6-7,9-10,12-17,19,25-26,28,31-32H,8,11,18H2,1-5H3,(H,33,34)/b9-7+,10-6-/t19-,25-,26+,28-/m1/s1
InChIKeyRNLLXBGKVTTYND-QJLDVWHYSA-N
MW542.63 g/mol
LogP4.94
Rot. Bonds13

About 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid

2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid (PubChem CID 101179204) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
PubChem CID101179204
Molecular FormulaC30H38O9
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
SMILESCOc1ccc(CO[C@H](/C=C\C[C@@H](C)O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(OC)cc(O)c2C(=O)O)cc1
InChIInChI=1S/C30H38O9/c1-19(31)8-6-10-25(37-18-20-12-14-22(35-4)15-13-20)28-26(38-30(2,3)39-28)11-7-9-21-16-23(36-5)17-24(32)27(21)29(33)34/h6-7,9-10,12-17,19,25-26,28,31-32H,8,11,18H2,1-5H3,(H,33,34)/b9-7+,10-6-/t19-,25-,26+,28-/m1/s1
InChIKeyRNLLXBGKVTTYND-QJLDVWHYSA-N
XLogP4.94
TPSA123.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid with MolForge

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Related Compounds

2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
CID 11753078
carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid
CID 123720102
2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-methoxycarbonylbenzoic acid;methyl (5S,9S,11Z,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14-trimethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-18-carboxylate
CID 162073456
2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
CID 91460408
1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate
CID 88956927
2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5R)-1-benzoyloxy-5-hydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-methylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-bis(methoxymethoxy)benzoate
CID 159673561
trimethylsilylmethyl 2-[(E)-3-[(4S,5R)-5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethoxybenzoate
CID 89023999
6-[(E)-3-[(4S,5R)-5-[(Z,5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3,4-trimethylbenzoic acid
CID 88933675
6-[3-[(4S,5R)-5-[(5S)-1,5-dihydroxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoic acid
CID 90860783
2-[3-[(4S)-5-(1-benzoyloxy-4-fluoro-5-hydroxy-4-methylhex-2-enyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
CID 91392682
tert-butyl-[(2R)-6-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-4-en-2-yl]oxy-diphenylsilane
CID 91592610
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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid?
The IUPAC name of 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid (CID 101179204) is 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid?
The canonical SMILES for 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid is COc1ccc(CO[C@H](/C=C\C[C@@H](C)O)[C@H]2OC(C)(C)O[C@H]2C/C=C/c2cc(OC)cc(O)c2C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid?
The InChIKey is RNLLXBGKVTTYND-QJLDVWHYSA-N. The full InChI is InChI=1S/C30H38O9/c1-19(31)8-6-10-25(37-18-20-12-14-22(35-4)15-13-20)28-26(38-30(2,3)39-28)11-7-9-21-16-23(36-5)17-24(32)27(21)29(33)34/h6-7,9-10,12-17,19,25-26,28,31-32H,8,11,18H2,1-5H3,(H,33,34)/b9-7+,10-6-/t19-,25-,26+,28-/m1/s1.
What are the key properties of 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid?
2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid has a molecular weight of 542.63 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid is sourced from PubChem (CID 101179204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).