(Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid

C21H34O10 — CID 45359728

IUPAC(Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid
SMILESC/C(=C/CC(COC1OC(CO)C(O)C(O)C1O)C(C)C(=O)O)CC1CC(C)C(=O)O1
InChIInChI=1S/C21H34O10/c1-10(6-14-7-11(2)20(28)30-14)4-5-13(12(3)19(26)27)9-29-21-18(25)17(24)16(23)15(8-22)31-21/h4,11-18,21-25H,5-9H2,1-3H3,(H,26,27)/b10-4-
InChIKeyQOIHIEPXTNMSSM-WMZJFQQLSA-N
MW446.49 g/mol
LogP-0.18
Rot. Bonds10

About (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid

(Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid (PubChem CID 45359728) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid
PubChem CID45359728
Molecular FormulaC21H34O10
Molecular Weight446.49 g/mol
Exact Mass446.22
IUPAC Name(Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid
SMILESC/C(=C/CC(COC1OC(CO)C(O)C(O)C1O)C(C)C(=O)O)CC1CC(C)C(=O)O1
InChIInChI=1S/C21H34O10/c1-10(6-14-7-11(2)20(28)30-14)4-5-13(12(3)19(26)27)9-29-21-18(25)17(24)16(23)15(8-22)31-21/h4,11-18,21-25H,5-9H2,1-3H3,(H,26,27)/b10-4-
InChIKeyQOIHIEPXTNMSSM-WMZJFQQLSA-N
XLogP-0.18
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid?
The IUPAC name of (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid (CID 45359728) is (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid?
The canonical SMILES for (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid is C/C(=C/CC(COC1OC(CO)C(O)C(O)C1O)C(C)C(=O)O)CC1CC(C)C(=O)O1.
What is the InChIKey of (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid?
The InChIKey is QOIHIEPXTNMSSM-WMZJFQQLSA-N. The full InChI is InChI=1S/C21H34O10/c1-10(6-14-7-11(2)20(28)30-14)4-5-13(12(3)19(26)27)9-29-21-18(25)17(24)16(23)15(8-22)31-21/h4,11-18,21-25H,5-9H2,1-3H3,(H,26,27)/b10-4-.
What are the key properties of (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid?
(Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid has a molecular weight of 446.49 g/mol, XLogP of -0.18, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid is sourced from PubChem (CID 45359728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).