(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid

C17H26O9 — CID 6443449

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid
SMILESCOC(=O)C1C(/C=C(\C)CO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C17H26O9/c1-7(5-8-9(15(23)24-4)17(8,2)3)6-25-16-12(20)10(18)11(19)13(26-16)14(21)22/h5,8-13,16,18-20H,6H2,1-4H3,(H,21,22)/b7-5+/t8?,9?,10-,11-,12+,13-,16-/m0/s1
InChIKeyYSYLNMQGGFVEGE-CIGOPOFMSA-N
MW374.39 g/mol
LogP-0.71
Rot. Bonds6

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid (PubChem CID 6443449) has the molecular formula C17H26O9 and a molecular weight of 374.39 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid
PubChem CID6443449
Molecular FormulaC17H26O9
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid
SMILESCOC(=O)C1C(/C=C(\C)CO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C
InChIInChI=1S/C17H26O9/c1-7(5-8-9(15(23)24-4)17(8,2)3)6-25-16-12(20)10(18)11(19)13(26-16)14(21)22/h5,8-13,16,18-20H,6H2,1-4H3,(H,21,22)/b7-5+/t8?,9?,10-,11-,12+,13-,16-/m0/s1
InChIKeyYSYLNMQGGFVEGE-CIGOPOFMSA-N
XLogP-0.71
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropanecarbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699972
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-4,5-dihydroxy-2-methoxycarbonyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101261507
(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 163019120
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(2S,3R,4R,5R)-3-[(2S,3R,4R,5R,6S)-6-carboxy-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 101101355

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid (CID 6443449) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid is COC(=O)C1C(/C=C(\C)CO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid?
The InChIKey is YSYLNMQGGFVEGE-CIGOPOFMSA-N. The full InChI is InChI=1S/C17H26O9/c1-7(5-8-9(15(23)24-4)17(8,2)3)6-25-16-12(20)10(18)11(19)13(26-16)14(21)22/h5,8-13,16,18-20H,6H2,1-4H3,(H,21,22)/b7-5+/t8?,9?,10-,11-,12+,13-,16-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid has a molecular weight of 374.39 g/mol, XLogP of -0.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-(3-methoxycarbonyl-2,2-dimethylcyclopropyl)-2-methylprop-2-enoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 6443449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).