(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid

C16H24O7 — CID 154699522

IUPAC(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid
SMILESC=C(C)C1CC=C(C)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)/t9?,10?,11-,12-,13+,14-,16?/m0/s1
InChIKeyBVXOWZPSSZQRID-FVMLSKNMSA-N
MW328.36 g/mol
LogP0.20
Rot. Bonds4

About (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid (PubChem CID 154699522) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid
PubChem CID154699522
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid
SMILESC=C(C)C1CC=C(C)C(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)/t9?,10?,11-,12-,13+,14-,16?/m0/s1
InChIKeyBVXOWZPSSZQRID-FVMLSKNMSA-N
XLogP0.20
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid (CID 154699522) is (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid is C=C(C)C1CC=C(C)C(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)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid?
The InChIKey is BVXOWZPSSZQRID-FVMLSKNMSA-N. The full InChI is InChI=1S/C16H24O7/c1-7(2)9-5-4-8(3)10(6-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4,9-14,16-19H,1,5-6H2,2-3H3,(H,20,21)/t9?,10?,11-,12-,13+,14-,16?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid has a molecular weight of 328.36 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 154699522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).