(1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde

C12H14O7 — CID 135021708

IUPAC(1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde
SMILESCC1(C)O[C@H]2O[C@@H]3C(C=O)O[C@H]4CC(=O)O[C@]43[C@H]2O1
InChIInChI=1S/C12H14O7/c1-11(2)18-9-10(19-11)16-8-5(4-13)15-6-3-7(14)17-12(6,8)9/h4-6,8-10H,3H2,1-2H3/t5?,6-,8+,9-,10+,12+/m0/s1
InChIKeyJPMCDMYCTIBYFQ-DNVGACMVSA-N
MW270.24 g/mol
LogP-0.49
Rot. Bonds1

About (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde

(1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde (PubChem CID 135021708) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde
PubChem CID135021708
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Name(1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde
SMILESCC1(C)O[C@H]2O[C@@H]3C(C=O)O[C@H]4CC(=O)O[C@]43[C@H]2O1
InChIInChI=1S/C12H14O7/c1-11(2)18-9-10(19-11)16-8-5(4-13)15-6-3-7(14)17-12(6,8)9/h4-6,8-10H,3H2,1-2H3/t5?,6-,8+,9-,10+,12+/m0/s1
InChIKeyJPMCDMYCTIBYFQ-DNVGACMVSA-N
XLogP-0.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde?
The IUPAC name of (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde (CID 135021708) is (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde.
What is the SMILES notation for (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde?
The canonical SMILES for (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde is CC1(C)O[C@H]2O[C@@H]3C(C=O)O[C@H]4CC(=O)O[C@]43[C@H]2O1.
What is the InChIKey of (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde?
The InChIKey is JPMCDMYCTIBYFQ-DNVGACMVSA-N. The full InChI is InChI=1S/C12H14O7/c1-11(2)18-9-10(19-11)16-8-5(4-13)15-6-3-7(14)17-12(6,8)9/h4-6,8-10H,3H2,1-2H3/t5?,6-,8+,9-,10+,12+/m0/s1.
What are the key properties of (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde?
(1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde has a molecular weight of 270.24 g/mol, XLogP of -0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,8R,11S)-4,4-dimethyl-13-oxo-3,5,7,10,14-pentaoxatetracyclo[6.6.0.01,11.02,6]tetradecane-9-carbaldehyde is sourced from PubChem (CID 135021708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).