(1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one

C13H18O5 — CID 102496892

IUPAC(1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESC=CC[C@H]1CC(=O)O[C@H]2[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O5/c1-4-5-7-6-8(14)15-10-9(7)16-12-11(10)17-13(2,3)18-12/h4,7,9-12H,1,5-6H2,2-3H3/t7-,9+,10-,11+,12+/m0/s1
InChIKeyJHYCPPISLRDWAR-KICMGLQKSA-N
MW254.28 g/mol
LogP1.37
Rot. Bonds2

About (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one

(1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one (PubChem CID 102496892) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one.

Molecular Properties

Compound Name(1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
PubChem CID102496892
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
SMILESC=CC[C@H]1CC(=O)O[C@H]2[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H18O5/c1-4-5-7-6-8(14)15-10-9(7)16-12-11(10)17-13(2,3)18-12/h4,7,9-12H,1,5-6H2,2-3H3/t7-,9+,10-,11+,12+/m0/s1
InChIKeyJHYCPPISLRDWAR-KICMGLQKSA-N
XLogP1.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The IUPAC name of (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one (CID 102496892) is (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one.
What is the SMILES notation for (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The canonical SMILES for (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one is C=CC[C@H]1CC(=O)O[C@H]2[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
The InChIKey is JHYCPPISLRDWAR-KICMGLQKSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-5-7-6-8(14)15-10-9(7)16-12-11(10)17-13(2,3)18-12/h4,7,9-12H,1,5-6H2,2-3H3/t7-,9+,10-,11+,12+/m0/s1.
What are the key properties of (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one?
(1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one has a molecular weight of 254.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R,9S)-4,4-dimethyl-9-prop-2-enyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one is sourced from PubChem (CID 102496892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).