(2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid

C17H24O6 — CID 178085868

IUPAC(2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCCC1=CC(C)(C)C=C(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C1
InChIInChI=1S/C17H24O6/c1-4-10-5-6-11(9-17(2,3)8-10)22-13-7-12(18)14(19)15(23-13)16(20)21/h5-6,8-9,12-15,18-19H,4,7H2,1-3H3,(H,20,21)/t12-,13-,14+,15+/m1/s1
InChIKeyWOEPITNPKOPNOI-KBXIAJHMSA-N
MW324.37 g/mol
LogP1.74
Rot. Bonds4

About (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 178085868) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID178085868
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILESCCC1=CC(C)(C)C=C(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C1
InChIInChI=1S/C17H24O6/c1-4-10-5-6-11(9-17(2,3)8-10)22-13-7-12(18)14(19)15(23-13)16(20)21/h5-6,8-9,12-15,18-19H,4,7H2,1-3H3,(H,20,21)/t12-,13-,14+,15+/m1/s1
InChIKeyWOEPITNPKOPNOI-KBXIAJHMSA-N
XLogP1.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(3S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylic acid
CID 137395580
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
(3S)-3,4-dihydroxy-6-[2-(methylamino)-4-(methylaminomethyl)phenoxy]oxane-2-carboxylic acid
CID 178085960
(2S,3R,4R)-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 59876873
(4R,6R)-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 118088118
(2S,3S,4R,6S)-3,4-dihydroxy-6-[4-(methoxymethyl)-2-(methylamino)phenoxy]oxane-2-carboxylic acid
CID 155002906
(2S,3S,4R,6R)-6-cyclotridecyloxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 146245851
(2R,3R,4S,6R)-3,4-dihydroxy-6-(8-hydroxy-6-oxobenzo[c]chromen-3-yl)oxyoxane-2-carboxylic acid
CID 172595882
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,3S)-6-[4-(acetyloxymethyl)-3-[2-[2-(methylamino)ethoxy]ethoxy]phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 166778062
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 178085868) is (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid is CCC1=CC(C)(C)C=C(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C1.
What is the InChIKey of (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is WOEPITNPKOPNOI-KBXIAJHMSA-N. The full InChI is InChI=1S/C17H24O6/c1-4-10-5-6-11(9-17(2,3)8-10)22-13-7-12(18)14(19)15(23-13)16(20)21/h5-6,8-9,12-15,18-19H,4,7H2,1-3H3,(H,20,21)/t12-,13-,14+,15+/m1/s1.
What are the key properties of (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 324.37 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-6-(5-ethyl-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 178085868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).