3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid

C31H50O12 — CID 85071523

IUPAC3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid
SMILESCOC(C(C)O)C(C)C1OC1(C)CC(C)C=CC=C(C)C1OC(CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)CCC1C
InChIInChI=1S/C31H50O12/c1-15(14-31(6)28(43-31)18(4)26(39-7)19(5)32)9-8-10-16(2)25-17(3)11-12-20(40-25)13-21(33)41-30-24(36)22(34)23(35)27(42-30)29(37)38/h8-10,15,17-20,22-28,30,32,34-36H,11-14H2,1-7H3,(H,37,38)
InChIKeyAYMYUCNZABRFKF-UHFFFAOYSA-N
MW614.73 g/mol
LogP1.71
Rot. Bonds13

About 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid (PubChem CID 85071523) has the molecular formula C31H50O12 and a molecular weight of 614.73 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid
PubChem CID85071523
Molecular FormulaC31H50O12
Molecular Weight614.73 g/mol
Exact Mass614.33
IUPAC Name3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid
SMILESCOC(C(C)O)C(C)C1OC1(C)CC(C)C=CC=C(C)C1OC(CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)CCC1C
InChIInChI=1S/C31H50O12/c1-15(14-31(6)28(43-31)18(4)26(39-7)19(5)32)9-8-10-16(2)25-17(3)11-12-20(40-25)13-21(33)41-30-24(36)22(34)23(35)27(42-30)29(37)38/h8-10,15,17-20,22-28,30,32,34-36H,11-14H2,1-7H3,(H,37,38)
InChIKeyAYMYUCNZABRFKF-UHFFFAOYSA-N
XLogP1.71
TPSA184.74 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid (CID 85071523) is 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid is COC(C(C)O)C(C)C1OC1(C)CC(C)C=CC=C(C)C1OC(CC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)CCC1C.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid?
The InChIKey is AYMYUCNZABRFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O12/c1-15(14-31(6)28(43-31)18(4)26(39-7)19(5)32)9-8-10-16(2)25-17(3)11-12-20(40-25)13-21(33)41-30-24(36)22(34)23(35)27(42-30)29(37)38/h8-10,15,17-20,22-28,30,32,34-36H,11-14H2,1-7H3,(H,37,38).
What are the key properties of 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid has a molecular weight of 614.73 g/mol, XLogP of 1.71, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-[6-[7-[3-(4-hydroxy-3-methoxypentan-2-yl)-2-methyloxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetyl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 85071523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).