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

C16H18O7 — CID 71592173

IUPAC(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)O[C@H]1CC(O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIInChI=1S/C16H18O7/c17-11-8-16(22,15(20)21)9-12(14(11)19)23-13(18)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17,19,22H,8-9H2,(H,20,21)/b7-6+/t11-,12-,14-,16?/m0/s1
InChIKeyWTMHIVNZOSRKJU-CVVDOHLDSA-N
MW322.31 g/mol
LogP-0.06
Rot. Bonds4

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

(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 71592173) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID71592173
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)O[C@H]1CC(O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIInChI=1S/C16H18O7/c17-11-8-16(22,15(20)21)9-12(14(11)19)23-13(18)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17,19,22H,8-9H2,(H,20,21)/b7-6+/t11-,12-,14-,16?/m0/s1
InChIKeyWTMHIVNZOSRKJU-CVVDOHLDSA-N
XLogP-0.06
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.06
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

(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
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-thiophen-3-ylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 10687709
(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
(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
(1S,3S,4R,5S)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162892333

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 71592173) is (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccccc1)O[C@H]1CC(O)(C(=O)O)C[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is WTMHIVNZOSRKJU-CVVDOHLDSA-N. The full InChI is InChI=1S/C16H18O7/c17-11-8-16(22,15(20)21)9-12(14(11)19)23-13(18)7-6-10-4-2-1-3-5-10/h1-7,11-12,14,17,19,22H,8-9H2,(H,20,21)/b7-6+/t11-,12-,14-,16?/m0/s1.
What are the key properties of (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid?
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of -0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 71592173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).