(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid

C15H18O7 — CID 101375971

IUPAC(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESC[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H18O7/c1-8-12(18)13(19)14(20)15(21-8)22-10-5-2-9(3-6-10)4-7-11(16)17/h2-8,12-15,18-20H,1H3,(H,16,17)/b7-4+/t8-,12-,13+,14+,15-/m0/s1
InChIKeyPJUPSUOGZDXPRP-UVHWXNHCSA-N
MW310.30 g/mol
LogP-0.01
Rot. Bonds4

About (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 101375971) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
PubChem CID101375971
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
SMILESC[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H18O7/c1-8-12(18)13(19)14(20)15(21-8)22-10-5-2-9(3-6-10)4-7-11(16)17/h2-8,12-15,18-20H,1H3,(H,16,17)/b7-4+/t8-,12-,13+,14+,15-/m0/s1
InChIKeyPJUPSUOGZDXPRP-UVHWXNHCSA-N
XLogP-0.01
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
(2S,4S,5R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 90397338
(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 22887138
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylmethyl 3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enoate
CID 162884613
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (E)-3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoate
CID 163188805
(2R,3S,4S,5R,6S)-2-methyl-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 70423930
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
(3S,4S,6S)-6-[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162806029
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 163071064
(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162913181
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid (CID 101375971) is (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid is C[C@@H]1O[C@@H](Oc2ccc(/C=C/C(=O)O)cc2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is PJUPSUOGZDXPRP-UVHWXNHCSA-N. The full InChI is InChI=1S/C15H18O7/c1-8-12(18)13(19)14(20)15(21-8)22-10-5-2-9(3-6-10)4-7-11(16)17/h2-8,12-15,18-20H,1H3,(H,16,17)/b7-4+/t8-,12-,13+,14+,15-/m0/s1.
What are the key properties of (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 310.30 g/mol, XLogP of -0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 101375971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).