1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione

C20H28O3 — CID 163033582

IUPAC1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
SMILESCC1=CC2C(=O)C(C)CC2(O)C(=O)C(C)=CC2C(CC1)C2(C)C
InChIInChI=1S/C20H28O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-16,23H,6-7,10H2,1-5H3
InChIKeyIJTPHJTXFYPJHI-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.47
Rot. Bonds

About 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione

1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione (PubChem CID 163033582) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione.

Molecular Properties

Compound Name1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
PubChem CID163033582
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
SMILESCC1=CC2C(=O)C(C)CC2(O)C(=O)C(C)=CC2C(CC1)C2(C)C
InChIInChI=1S/C20H28O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-16,23H,6-7,10H2,1-5H3
InChIKeyIJTPHJTXFYPJHI-UHFFFAOYSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione?
The IUPAC name of 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione (CID 163033582) is 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione.
What is the SMILES notation for 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione?
The canonical SMILES for 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione is CC1=CC2C(=O)C(C)CC2(O)C(=O)C(C)=CC2C(CC1)C2(C)C.
What is the InChIKey of 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione?
The InChIKey is IJTPHJTXFYPJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-16,23H,6-7,10H2,1-5H3.
What are the key properties of 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione?
1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione has a molecular weight of 316.44 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione is sourced from PubChem (CID 163033582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).