7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one

C16H18O3 — CID 134841178

IUPAC7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one
SMILESCC12C=CC3(C)OCC4(C5C=CC(O5)C14)C3(C)C2=O
InChIInChI=1S/C16H18O3/c1-13-6-7-14(2)15(3,12(13)17)16(8-18-14)10-5-4-9(19-10)11(13)16/h4-7,9-11H,8H2,1-3H3
InChIKeyOQTPKFZSAPNOFP-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.88
Rot. Bonds

About 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one

7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one (PubChem CID 134841178) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one.

Molecular Properties

Compound Name7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one
PubChem CID134841178
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one
SMILESCC12C=CC3(C)OCC4(C5C=CC(O5)C14)C3(C)C2=O
InChIInChI=1S/C16H18O3/c1-13-6-7-14(2)15(3,12(13)17)16(8-18-14)10-5-4-9(19-10)11(13)16/h4-7,9-11H,8H2,1-3H3
InChIKeyOQTPKFZSAPNOFP-UHFFFAOYSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
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 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one?
The IUPAC name of 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one (CID 134841178) is 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one.
What is the SMILES notation for 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one?
The canonical SMILES for 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one is CC12C=CC3(C)OCC4(C5C=CC(O5)C14)C3(C)C2=O.
What is the InChIKey of 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one?
The InChIKey is OQTPKFZSAPNOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-13-6-7-14(2)15(3,12(13)17)16(8-18-14)10-5-4-9(19-10)11(13)16/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one?
7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one has a molecular weight of 258.32 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,13-trimethyl-11,15-dioxapentacyclo[5.5.2.12,5.01,6.010,13]pentadeca-3,8-dien-14-one is sourced from PubChem (CID 134841178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).