6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid

C21H34O6 — CID 75130815

IUPAC6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid
SMILESCCC1C(O)CC2(OC1C)OC(C(C)C=CC=CC(=O)O)C(C)C(O)C2C
InChIInChI=1S/C21H34O6/c1-6-16-15(5)26-21(11-17(16)22)14(4)19(25)13(3)20(27-21)12(2)9-7-8-10-18(23)24/h7-10,12-17,19-20,22,25H,6,11H2,1-5H3,(H,23,24)
InChIKeyCOFIVWDWWDQMEE-UHFFFAOYSA-N
MW382.50 g/mol
LogP2.74
Rot. Bonds5

About 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid

6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid (PubChem CID 75130815) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid.

Molecular Properties

Compound Name6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid
PubChem CID75130815
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid
SMILESCCC1C(O)CC2(OC1C)OC(C(C)C=CC=CC(=O)O)C(C)C(O)C2C
InChIInChI=1S/C21H34O6/c1-6-16-15(5)26-21(11-17(16)22)14(4)19(25)13(3)20(27-21)12(2)9-7-8-10-18(23)24/h7-10,12-17,19-20,22,25H,6,11H2,1-5H3,(H,23,24)
InChIKeyCOFIVWDWWDQMEE-UHFFFAOYSA-N
XLogP2.74
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid?
The IUPAC name of 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid (CID 75130815) is 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid.
What is the SMILES notation for 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid?
The canonical SMILES for 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid is CCC1C(O)CC2(OC1C)OC(C(C)C=CC=CC(=O)O)C(C)C(O)C2C.
What is the InChIKey of 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid?
The InChIKey is COFIVWDWWDQMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-6-16-15(5)26-21(11-17(16)22)14(4)19(25)13(3)20(27-21)12(2)9-7-8-10-18(23)24/h7-10,12-17,19-20,22,25H,6,11H2,1-5H3,(H,23,24).
What are the key properties of 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid?
6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid has a molecular weight of 382.50 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl)hepta-2,4-dienoic acid is sourced from PubChem (CID 75130815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).