(1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one

C15H20O3 — CID 162960928

IUPAC(1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one
SMILESCC1(C)C(=O)CC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43
InChIInChI=1S/C15H20O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10,12-13H,4-8H2,1-2H3/t10-,12+,13+,15+/m0/s1
InChIKeyWLRHPKXUDFBEPM-XTWPYSKKSA-N
MW248.32 g/mol
LogP2.31
Rot. Bonds

About (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one

(1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one (PubChem CID 162960928) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one.

Molecular Properties

Compound Name(1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one
PubChem CID162960928
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one
SMILESCC1(C)C(=O)CC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43
InChIInChI=1S/C15H20O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10,12-13H,4-8H2,1-2H3/t10-,12+,13+,15+/m0/s1
InChIKeyWLRHPKXUDFBEPM-XTWPYSKKSA-N
XLogP2.31
TPSA35.53 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 ≤ 52.31
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 (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one?
The IUPAC name of (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one (CID 162960928) is (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one.
What is the SMILES notation for (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one?
The canonical SMILES for (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one is CC1(C)C(=O)CC[C@@]23CO[C@H]4OCC(=CC[C@@H]12)[C@H]43.
What is the InChIKey of (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one?
The InChIKey is WLRHPKXUDFBEPM-XTWPYSKKSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)10-4-3-9-7-17-13-12(9)15(10,8-18-13)6-5-11(14)16/h3,10,12-13H,4-8H2,1-2H3/t10-,12+,13+,15+/m0/s1.
What are the key properties of (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one?
(1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one has a molecular weight of 248.32 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-4-one is sourced from PubChem (CID 162960928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).