(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione

C15H18O4 — CID 11288487

IUPAC(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione
SMILESCC1(C)CCC(=O)[C@@]23C(=O)O[C@H]4OCC(=CC[C@@H]12)[C@H]43
InChIInChI=1S/C15H18O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,9,11-12H,4-7H2,1-2H3/t9-,11+,12+,15-/m0/s1
InChIKeyQMAKRAKFOXPIQG-NFOTXUCKSA-N
MW262.30 g/mol
LogP1.84
Rot. Bonds

About (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione

(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione (PubChem CID 11288487) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione.

Molecular Properties

Compound Name(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione
PubChem CID11288487
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione
SMILESCC1(C)CCC(=O)[C@@]23C(=O)O[C@H]4OCC(=CC[C@@H]12)[C@H]43
InChIInChI=1S/C15H18O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,9,11-12H,4-7H2,1-2H3/t9-,11+,12+,15-/m0/s1
InChIKeyQMAKRAKFOXPIQG-NFOTXUCKSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione?
The IUPAC name of (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione (CID 11288487) is (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione.
What is the SMILES notation for (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione?
The canonical SMILES for (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione is CC1(C)CCC(=O)[C@@]23C(=O)O[C@H]4OCC(=CC[C@@H]12)[C@H]43.
What is the InChIKey of (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione?
The InChIKey is QMAKRAKFOXPIQG-NFOTXUCKSA-N. The full InChI is InChI=1S/C15H18O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,9,11-12H,4-7H2,1-2H3/t9-,11+,12+,15-/m0/s1.
What are the key properties of (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione?
(1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione has a molecular weight of 262.30 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-dione is sourced from PubChem (CID 11288487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).