7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione

C18H30O3 — CID 123164680

IUPAC7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione
SMILESCC1CCC2CC(C(C)C)C(=O)OC2CC(C(C)C)C1=O
InChIInChI=1S/C18H30O3/c1-10(2)14-9-16-13(7-6-12(5)17(14)19)8-15(11(3)4)18(20)21-16/h10-16H,6-9H2,1-5H3
InChIKeyPOFOKEVSZDCBBS-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.85
Rot. Bonds2

About 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione

7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione (PubChem CID 123164680) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione.

Molecular Properties

Compound Name7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione
PubChem CID123164680
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione
SMILESCC1CCC2CC(C(C)C)C(=O)OC2CC(C(C)C)C1=O
InChIInChI=1S/C18H30O3/c1-10(2)14-9-16-13(7-6-12(5)17(14)19)8-15(11(3)4)18(20)21-16/h10-16H,6-9H2,1-5H3
InChIKeyPOFOKEVSZDCBBS-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione with MolForge

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Related Compounds

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5-methyl-3-propan-2-yloxolan-2-one
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3,5-di(propan-2-yl)oxolan-2-one
CID 58239098
(2S,4S)-5-oxo-4-propan-2-yloxolane-2-carbonitrile
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5-oxo-4-propan-2-yloxolane-2-carbonyl chloride
CID 72800701
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one
CID 66645583
(2R,3S,6S)-2-(hydroxymethyl)-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 7054201
6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
CID 91189657
4-(4-propan-2-ylcyclohexyl)oxetan-2-one
CID 143582877
2-methyl-5-propan-2-ylcyclohexane-1,4-dione
CID 71343306

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione?
The IUPAC name of 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione (CID 123164680) is 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione.
What is the SMILES notation for 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione?
The canonical SMILES for 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione is CC1CCC2CC(C(C)C)C(=O)OC2CC(C(C)C)C1=O.
What is the InChIKey of 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione?
The InChIKey is POFOKEVSZDCBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-10(2)14-9-16-13(7-6-12(5)17(14)19)8-15(11(3)4)18(20)21-16/h10-16H,6-9H2,1-5H3.
What are the key properties of 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione?
7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione has a molecular weight of 294.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,9-di(propan-2-yl)-4,4a,5,6,7,9,10,10a-octahydro-3H-cycloocta[b]pyran-2,8-dione is sourced from PubChem (CID 123164680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).