(1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one

C13H16O5 — CID 10923001

IUPAC(1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OCC4=CC(=O)C[C@H]43)[C@H]2O1
InChIInChI=1S/C13H16O5/c1-13(2)17-11-10-9(16-12(11)18-13)8-4-7(14)3-6(8)5-15-10/h3,8-12H,4-5H2,1-2H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyPZIOXKVRHFKRCQ-RMPHRYRLSA-N
MW252.27 g/mol
LogP0.78
Rot. Bonds

About (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one

(1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one (PubChem CID 10923001) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one.

Molecular Properties

Compound Name(1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one
PubChem CID10923001
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OCC4=CC(=O)C[C@H]43)[C@H]2O1
InChIInChI=1S/C13H16O5/c1-13(2)17-11-10-9(16-12(11)18-13)8-4-7(14)3-6(8)5-15-10/h3,8-12H,4-5H2,1-2H3/t8-,9-,10+,11-,12-/m1/s1
InChIKeyPZIOXKVRHFKRCQ-RMPHRYRLSA-N
XLogP0.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one with MolForge

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Related Compounds

3-(3a,4,6,6a-Tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139904536
3-(2,2-Dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 139958608
(8-Acetyloxy-3-methyl-6-oxo-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-9-yl)methyl acetate
CID 6709713
(1R,6S,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-2-en-4-one
CID 11064891
(1R,2R,3R,9S,10R,14R)-3,12,12-trimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one
CID 11108278
(1S,2S,8R)-7,7-dimethoxy-5-methyl-11-oxatricyclo[6.2.1.02,6]undeca-5,9-dien-4-one
CID 101360976
(1R,2R,4R,8R,9S)-6,6-dimethyl-3,5,7,10,14-pentaoxapentacyclo[10.8.0.02,9.04,8.015,20]icosa-12,15(20)-dien-19-one
CID 101506630
(1R,2R,4R,8R,9S)-6,6,17,17-tetramethyl-3,5,7,10,14-pentaoxapentacyclo[10.8.0.02,9.04,8.015,20]icosa-12,15(20)-dien-19-one
CID 101506631
(1R,2R,4R,8R,9R)-6,6,17,17-tetramethyl-3,5,7,10,14-pentaoxapentacyclo[10.8.0.02,9.04,8.015,20]icosa-12,15(20)-dien-19-one
CID 101506633
(3R,3'aR,4aS,5'R,6'aR)-5'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2'-dimethylspiro[1,4,4a,5-tetrahydrocyclopenta[c]pyran-3,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6-one
CID 101741422

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one?
The IUPAC name of (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one (CID 10923001) is (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one.
What is the SMILES notation for (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one?
The canonical SMILES for (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one is CC1(C)O[C@H]2O[C@H]3[C@H](OCC4=CC(=O)C[C@H]43)[C@H]2O1.
What is the InChIKey of (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one?
The InChIKey is PZIOXKVRHFKRCQ-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(2)17-11-10-9(16-12(11)18-13)8-4-7(14)3-6(8)5-15-10/h3,8-12H,4-5H2,1-2H3/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one?
(1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one has a molecular weight of 252.27 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,10R,14R)-12,12-dimethyl-8,11,13,15-tetraoxatetracyclo[7.6.0.02,6.010,14]pentadec-5-en-4-one is sourced from PubChem (CID 10923001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).