(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C16H24O9 — CID 90983698

IUPAC(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1CCC2C(C)C(=O)OC2(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C16H24O9/c1-6-3-4-8-7(2)14(22)24-16(8,5-6)25-15-11(19)9(17)10(18)12(23-15)13(20)21/h6-12,15,17-19H,3-5H2,1-2H3,(H,20,21)/t6?,7?,8?,9-,10-,11+,12-,15?,16?/m0/s1
InChIKeyQGSVAPZSAOSWEU-FZIGCAGXSA-N
MW360.36 g/mol
LogP-0.78
Rot. Bonds3

About (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 90983698) has the molecular formula C16H24O9 and a molecular weight of 360.36 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID90983698
Molecular FormulaC16H24O9
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC1CCC2C(C)C(=O)OC2(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C16H24O9/c1-6-3-4-8-7(2)14(22)24-16(8,5-6)25-15-11(19)9(17)10(18)12(23-15)13(20)21/h6-12,15,17-19H,3-5H2,1-2H3,(H,20,21)/t6?,7?,8?,9-,10-,11+,12-,15?,16?/m0/s1
InChIKeyQGSVAPZSAOSWEU-FZIGCAGXSA-N
XLogP-0.78
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(1R,4R,5R)-4-methyl-3-oxo-1-bicyclo[3.1.0]hexanyl]propan-2-yloxy]oxane-2-carboxylic acid
CID 154700049
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IDEBENONE_met006
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phyllaemblic acid C
CID 10914547
Phyllaemblicin D
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Phyllaemblic acid B
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CID 85313607

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 90983698) is (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1CCC2C(C)C(=O)OC2(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1.
What is the InChIKey of (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QGSVAPZSAOSWEU-FZIGCAGXSA-N. The full InChI is InChI=1S/C16H24O9/c1-6-3-4-8-7(2)14(22)24-16(8,5-6)25-15-11(19)9(17)10(18)12(23-15)13(20)21/h6-12,15,17-19H,3-5H2,1-2H3,(H,20,21)/t6?,7?,8?,9-,10-,11+,12-,15?,16?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 360.36 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[(3,6-dimethyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90983698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).