(E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid

C16H22O10 — CID 163192910

IUPAC(E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESCOC1C=C(/C=C/C(=O)O)C=CC1(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O10/c1-24-10-6-8(2-3-11(18)19)4-5-16(10,23)26-15-14(22)13(21)12(20)9(7-17)25-15/h2-6,9-10,12-15,17,20-23H,7H2,1H3,(H,18,19)/b3-2+/t9-,10?,12-,13+,14-,15+,16?/m1/s1
InChIKeyANUYXRVPTZDOBN-SSGQYCISSA-N
MW374.34 g/mol
LogP-2.36
Rot. Bonds6

About (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid

(E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid (PubChem CID 163192910) has the molecular formula C16H22O10 and a molecular weight of 374.34 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid
PubChem CID163192910
Molecular FormulaC16H22O10
Molecular Weight374.34 g/mol
Exact Mass374.12
IUPAC Name(E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid
SMILESCOC1C=C(/C=C/C(=O)O)C=CC1(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O10/c1-24-10-6-8(2-3-11(18)19)4-5-16(10,23)26-15-14(22)13(21)12(20)9(7-17)25-15/h2-6,9-10,12-15,17,20-23H,7H2,1H3,(H,18,19)/b3-2+/t9-,10?,12-,13+,14-,15+,16?/m1/s1
InChIKeyANUYXRVPTZDOBN-SSGQYCISSA-N
XLogP-2.36
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.34
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid (CID 163192910) is (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid is COC1C=C(/C=C/C(=O)O)C=CC1(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
The InChIKey is ANUYXRVPTZDOBN-SSGQYCISSA-N. The full InChI is InChI=1S/C16H22O10/c1-24-10-6-8(2-3-11(18)19)4-5-16(10,23)26-15-14(22)13(21)12(20)9(7-17)25-15/h2-6,9-10,12-15,17,20-23H,7H2,1H3,(H,18,19)/b3-2+/t9-,10?,12-,13+,14-,15+,16?/m1/s1.
What are the key properties of (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid?
(E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid has a molecular weight of 374.34 g/mol, XLogP of -2.36, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-1,5-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 163192910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).