2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid

C32H35ClO10 — CID 158852694

IUPAC2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCO3)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C32H35ClO10/c1-16(34)42-15-26-23(13-28(37)38)22(12-27(35)36)25(14-29(39)40)31(43-26)24-11-20(30(33)32-21(24)8-9-41-32)10-17-2-4-18(5-3-17)19-6-7-19/h2-5,11,19,22-23,25-26,31H,6-10,12-15H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t22-,23+,25-,26-,31+/m0/s1
InChIKeyIZQWOOJZJRBWFX-UJSWSCIHSA-N
MW615.08 g/mol
LogP5.02
Rot. Bonds12

About 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid

2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid (PubChem CID 158852694) has the molecular formula C32H35ClO10 and a molecular weight of 615.08 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid
PubChem CID158852694
Molecular FormulaC32H35ClO10
Molecular Weight615.08 g/mol
Exact Mass614.19
IUPAC Name2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid
SMILESCC(=O)OC[C@@H]1O[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCO3)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C32H35ClO10/c1-16(34)42-15-26-23(13-28(37)38)22(12-27(35)36)25(14-29(39)40)31(43-26)24-11-20(30(33)32-21(24)8-9-41-32)10-17-2-4-18(5-3-17)19-6-7-19/h2-5,11,19,22-23,25-26,31H,6-10,12-15H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t22-,23+,25-,26-,31+/m0/s1
InChIKeyIZQWOOJZJRBWFX-UJSWSCIHSA-N
XLogP5.02
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.08
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid (CID 158852694) is 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid is CC(=O)OC[C@@H]1O[C@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCO3)[C@@H](CC(=O)O)[C@@H](CC(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid?
The InChIKey is IZQWOOJZJRBWFX-UJSWSCIHSA-N. The full InChI is InChI=1S/C32H35ClO10/c1-16(34)42-15-26-23(13-28(37)38)22(12-27(35)36)25(14-29(39)40)31(43-26)24-11-20(30(33)32-21(24)8-9-41-32)10-17-2-4-18(5-3-17)19-6-7-19/h2-5,11,19,22-23,25-26,31H,6-10,12-15H2,1H3,(H,35,36)(H,37,38)(H,39,40)/t22-,23+,25-,26-,31+/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid?
2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid has a molecular weight of 615.08 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S,6S)-2-(acetyloxymethyl)-3,5-bis(carboxymethyl)-6-[7-chloro-6-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]oxan-4-yl]acetic acid is sourced from PubChem (CID 158852694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).