5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

C20H28O4 — CID 147592012

IUPAC5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=CC23CCC4C(C(C=C(CO)C(O)C2(O)C1C)C3=O)C4(C)C
InChIInChI=1S/C20H28O4/c1-10-8-19-6-5-14-15(18(14,3)4)13(17(19)23)7-12(9-21)16(22)20(19,24)11(10)2/h7-8,11,13-16,21-22,24H,5-6,9H2,1-4H3
InChIKeyFYMAASAJYPGGDM-UHFFFAOYSA-N
MW332.44 g/mol
LogP1.84
Rot. Bonds1

About 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one

5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (PubChem CID 147592012) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.

Molecular Properties

Compound Name5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
PubChem CID147592012
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
SMILESCC1=CC23CCC4C(C(C=C(CO)C(O)C2(O)C1C)C3=O)C4(C)C
InChIInChI=1S/C20H28O4/c1-10-8-19-6-5-14-15(18(14,3)4)13(17(19)23)7-12(9-21)16(22)20(19,24)11(10)2/h7-8,11,13-16,21-22,24H,5-6,9H2,1-4H3
InChIKeyFYMAASAJYPGGDM-UHFFFAOYSA-N
XLogP1.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,5R,6R,10R,12R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 155052743
[(1S,4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] dodecanoate
CID 130253552
[(1S,4S,5S,6R,9S,10R,12R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11-trimethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 1-methylpyrrole-2-carboxylate
CID 130293774
(1S,4S,5R,6R,9S,12R,14R)-4,5,6-trihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 131675184
(1S,4S,5R,6R,9S,10R,11S,12R,14R)-4,5,6-trihydroxy-7,11-bis(hydroxymethyl)-3,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 119057278
[(4S,5S,6R,9S,10R,12R)-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] acetate
CID 130293813
(4S,5S,6R,9S)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-4-[(3-methyl-2-pyridinyl)oxy]tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one
CID 129235125
(1S,4S,5R,6S,9S,10R,12R,14R)-4-decoxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one
CID 162953279
[(1R,4S,5S,6R,9S,10R,12R,14R)-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] 2-methylbut-2-enoate
CID 171320151
[(4S,5S,6R,10S,14R)-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] (Z)-2-methylbut-2-enoate
CID 154730629
[(4S,5S,6R,10R,12R,14R)-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] tetradecanoate
CID 71721754
[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] hexadecanoate
CID 622252

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The IUPAC name of 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one (CID 147592012) is 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one.
What is the SMILES notation for 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The canonical SMILES for 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is CC1=CC23CCC4C(C(C=C(CO)C(O)C2(O)C1C)C3=O)C4(C)C.
What is the InChIKey of 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
The InChIKey is FYMAASAJYPGGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-10-8-19-6-5-14-15(18(14,3)4)13(17(19)23)7-12(9-21)16(22)20(19,24)11(10)2/h7-8,11,13-16,21-22,24H,5-6,9H2,1-4H3.
What are the key properties of 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one?
5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one has a molecular weight of 332.44 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-7-(hydroxymethyl)-3,4,11,11-tetramethyltetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dien-15-one is sourced from PubChem (CID 147592012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).