2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid

C31H32O7 — CID 122514744

IUPAC2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid
SMILESC=CC[C@@H]1O[C@H](c2cccc(C(=O)O)c2C[C@@H](C)c2ccccc2C(=O)O)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H32O7/c1-3-10-26-27(32)29(37-18-20-11-5-4-6-12-20)28(38-26)22-15-9-16-24(31(35)36)25(22)17-19(2)21-13-7-8-14-23(21)30(33)34/h3-9,11-16,19,26-29,32H,1,10,17-18H2,2H3,(H,33,34)(H,35,36)/t19-,26+,27+,28-,29-/m1/s1
InChIKeyCXXBGIDQVJEJFX-LPZLZAQYSA-N
MW516.59 g/mol
LogP5.39
Rot. Bonds11

About 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid

2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid (PubChem CID 122514744) has the molecular formula C31H32O7 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid
PubChem CID122514744
Molecular FormulaC31H32O7
Molecular Weight516.59 g/mol
Exact Mass516.21
IUPAC Name2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid
SMILESC=CC[C@@H]1O[C@H](c2cccc(C(=O)O)c2C[C@@H](C)c2ccccc2C(=O)O)[C@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C31H32O7/c1-3-10-26-27(32)29(37-18-20-11-5-4-6-12-20)28(38-26)22-15-9-16-24(31(35)36)25(22)17-19(2)21-13-7-8-14-23(21)30(33)34/h3-9,11-16,19,26-29,32H,1,10,17-18H2,2H3,(H,33,34)(H,35,36)/t19-,26+,27+,28-,29-/m1/s1
InChIKeyCXXBGIDQVJEJFX-LPZLZAQYSA-N
XLogP5.39
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol
CID 146409174
[(2R)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;(2S,3S,4R,5R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-ol
CID 157286686
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
(2R,3R,5R)-5-[(1R)-1-phenylmethoxypropyl]-2-prop-2-enyloxolan-3-ol
CID 130262553
(1S,2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexane-1,2-diol
CID 7099090
(1R,2R,3S,4R,5R,6R)-3,4-bis(phenylmethoxy)-2,5,6-tris(prop-2-enoxy)cyclohexan-1-ol
CID 27531776
(1R,2S,3S,4R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxycyclohexane-1,2-diol
CID 11755326
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid?
The IUPAC name of 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid (CID 122514744) is 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid.
What is the SMILES notation for 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid?
The canonical SMILES for 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid is C=CC[C@@H]1O[C@H](c2cccc(C(=O)O)c2C[C@@H](C)c2ccccc2C(=O)O)[C@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid?
The InChIKey is CXXBGIDQVJEJFX-LPZLZAQYSA-N. The full InChI is InChI=1S/C31H32O7/c1-3-10-26-27(32)29(37-18-20-11-5-4-6-12-20)28(38-26)22-15-9-16-24(31(35)36)25(22)17-19(2)21-13-7-8-14-23(21)30(33)34/h3-9,11-16,19,26-29,32H,1,10,17-18H2,2H3,(H,33,34)(H,35,36)/t19-,26+,27+,28-,29-/m1/s1.
What are the key properties of 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid?
2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid has a molecular weight of 516.59 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2-carboxyphenyl)propyl]-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]benzoic acid is sourced from PubChem (CID 122514744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).