[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate

C32H50O6 — CID 578829

IUPAC[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
InChIInChI=1S/C32H50O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h17-18,21,23-24,26-27,29,33,35,37H,6-16,19H2,1-5H3
InChIKeyMWQPYNGJFUYTQI-UHFFFAOYSA-N
MW530.75 g/mol
LogP5.29
Rot. Bonds12

About [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate

[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate (PubChem CID 578829) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate.

Molecular Properties

Compound Name[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
PubChem CID578829
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C
InChIInChI=1S/C32H50O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h17-18,21,23-24,26-27,29,33,35,37H,6-16,19H2,1-5H3
InChIKeyMWQPYNGJFUYTQI-UHFFFAOYSA-N
XLogP5.29
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?
The IUPAC name of [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate (CID 578829) is [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate.
What is the SMILES notation for [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?
The canonical SMILES for [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate is CCCCCCCCCCCC(=O)OC1C(C)=CC23C(=O)C(C=C(CO)C(O)C12O)C1C(CC3C)C1(C)C.
What is the InChIKey of [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?
The InChIKey is MWQPYNGJFUYTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h17-18,21,23-24,26-27,29,33,35,37H,6-16,19H2,1-5H3.
What are the key properties of [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate?
[5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate has a molecular weight of 530.75 g/mol, XLogP of 5.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate is sourced from PubChem (CID 578829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).