(4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid

C16H26O8 — CID 11152176

IUPAC(4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C16H26O8/c1-16(2,9-5-3-8(4-6-9)14(21)22)24-15-13(20)12(19)11(18)10(7-17)23-15/h3,9-13,15,17-20H,4-7H2,1-2H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m1/s1
InChIKeyRQEWNDZNKBUWDH-LREAXHOUSA-N
MW346.38 g/mol
LogP-0.61
Rot. Bonds5

About (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid

(4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid (PubChem CID 11152176) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid
PubChem CID11152176
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid
SMILESCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(C(=O)O)CC1
InChIInChI=1S/C16H26O8/c1-16(2,9-5-3-8(4-6-9)14(21)22)24-15-13(20)12(19)11(18)10(7-17)23-15/h3,9-13,15,17-20H,4-7H2,1-2H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m1/s1
InChIKeyRQEWNDZNKBUWDH-LREAXHOUSA-N
XLogP-0.61
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid (CID 11152176) is (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid is CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC=C(C(=O)O)CC1.
What is the InChIKey of (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid?
The InChIKey is RQEWNDZNKBUWDH-LREAXHOUSA-N. The full InChI is InChI=1S/C16H26O8/c1-16(2,9-5-3-8(4-6-9)14(21)22)24-15-13(20)12(19)11(18)10(7-17)23-15/h3,9-13,15,17-20H,4-7H2,1-2H3,(H,21,22)/t9-,10-,11-,12+,13-,15+/m1/s1.
What are the key properties of (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid?
(4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of -0.61, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 11152176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).