(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one

C15H20O3 — CID 44584709

IUPAC(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
SMILESCC1=CC2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)C2CC1
InChIInChI=1S/C15H20O3/c1-9-4-5-11-10(6-9)7-15-14(18-15,13(11,2)3)8-12(16)17-15/h6,10-11H,4-5,7-8H2,1-3H3/t10?,11?,14-,15+/m0/s1
InChIKeyCGBNIHVFQQVBKM-RLNQVHQUSA-N
MW248.32 g/mol
LogP2.80
Rot. Bonds

About (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one

(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one (PubChem CID 44584709) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one.

Molecular Properties

Compound Name(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
PubChem CID44584709
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one
SMILESCC1=CC2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)C2CC1
InChIInChI=1S/C15H20O3/c1-9-4-5-11-10(6-9)7-15-14(18-15,13(11,2)3)8-12(16)17-15/h6,10-11H,4-5,7-8H2,1-3H3/t10?,11?,14-,15+/m0/s1
InChIKeyCGBNIHVFQQVBKM-RLNQVHQUSA-N
XLogP2.80
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one?
The IUPAC name of (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one (CID 44584709) is (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one.
What is the SMILES notation for (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one?
The canonical SMILES for (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one is CC1=CC2C[C@]34OC(=O)C[C@]3(O4)C(C)(C)C2CC1.
What is the InChIKey of (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one?
The InChIKey is CGBNIHVFQQVBKM-RLNQVHQUSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-4-5-11-10(6-9)7-15-14(18-15,13(11,2)3)8-12(16)17-15/h6,10-11H,4-5,7-8H2,1-3H3/t10?,11?,14-,15+/m0/s1.
What are the key properties of (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one?
(1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one has a molecular weight of 248.32 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S)-2,2,6-trimethyl-11,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradec-6-en-12-one is sourced from PubChem (CID 44584709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).