2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid

C15H20O7 — CID 67632500

IUPAC2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20O7/c1-7-12(18)13(19)14(20)15(22-7)9-5-8(6-11(16)17)3-4-10(9)21-2/h3-5,7,12-15,18-20H,6H2,1-2H3,(H,16,17)/t7-,12+,13+,14-,15+/m0/s1
InChIKeyROMLJBQDBWQZCX-LWTVUGOZSA-N
MW312.32 g/mol
LogP-0.14
Rot. Bonds4

About 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid

2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid (PubChem CID 67632500) has the molecular formula C15H20O7 and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid
PubChem CID67632500
Molecular FormulaC15H20O7
Molecular Weight312.32 g/mol
Exact Mass312.12
IUPAC Name2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H20O7/c1-7-12(18)13(19)14(20)15(22-7)9-5-8(6-11(16)17)3-4-10(9)21-2/h3-5,7,12-15,18-20H,6H2,1-2H3,(H,16,17)/t7-,12+,13+,14-,15+/m0/s1
InChIKeyROMLJBQDBWQZCX-LWTVUGOZSA-N
XLogP-0.14
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]acetic acid
CID 115004769
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methoxy-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethyl)phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 160635908
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-[3-(iodomethyl)-4-methoxyphenyl]acetic acid
CID 147269305
(2S,3R,4S,5S)-2-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylphenyl]-6-methyloxane-3,4,5-triol
CID 143162301
methyl 3,4,5-tris[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]benzoate
CID 18664203
2-(3,4-dimethoxyphenyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3373584
2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
2-(3-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117203462

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid (CID 67632500) is 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid is COc1ccc(CC(=O)O)cc1[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid?
The InChIKey is ROMLJBQDBWQZCX-LWTVUGOZSA-N. The full InChI is InChI=1S/C15H20O7/c1-7-12(18)13(19)14(20)15(22-7)9-5-8(6-11(16)17)3-4-10(9)21-2/h3-5,7,12-15,18-20H,6H2,1-2H3,(H,16,17)/t7-,12+,13+,14-,15+/m0/s1.
What are the key properties of 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid?
2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid has a molecular weight of 312.32 g/mol, XLogP of -0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 67632500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).