(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid

C14H16O7S — CID 10687709

IUPAC(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccsc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16O7S/c15-9-5-14(20,13(18)19)6-10(12(9)17)21-11(16)2-1-8-3-4-22-7-8/h1-4,7,9-10,12,15,17,20H,5-6H2,(H,18,19)/b2-1+/t9-,10-,12-,14+/m1/s1
InChIKeyGAEXCAAGXVFGFO-BLGYJXKWSA-N
MW328.34 g/mol
LogP0.00
Rot. Bonds4

About (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 10687709) has the molecular formula C14H16O7S and a molecular weight of 328.34 g/mol. Its IUPAC name is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID10687709
Molecular FormulaC14H16O7S
Molecular Weight328.34 g/mol
Exact Mass328.06
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccsc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16O7S/c15-9-5-14(20,13(18)19)6-10(12(9)17)21-11(16)2-1-8-3-4-22-7-8/h1-4,7,9-10,12,15,17,20H,5-6H2,(H,18,19)/b2-1+/t9-,10-,12-,14+/m1/s1
InChIKeyGAEXCAAGXVFGFO-BLGYJXKWSA-N
XLogP0.00
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 90478782
(1R,3S,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194814
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 71592173
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
(1S,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333
(1S,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 139557019
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 10687709) is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccsc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is GAEXCAAGXVFGFO-BLGYJXKWSA-N. The full InChI is InChI=1S/C14H16O7S/c15-9-5-14(20,13(18)19)6-10(12(9)17)21-11(16)2-1-8-3-4-22-7-8/h1-4,7,9-10,12,15,17,20H,5-6H2,(H,18,19)/b2-1+/t9-,10-,12-,14+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 328.34 g/mol, XLogP of 0.00, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 10687709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).