(1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

C14H20O5 — CID 22869690

IUPAC(1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESCCCC[C@]12O[C@@H](O)[C@@H]3C[C@@H]4C(=O)O[C@](C)(O1)[C@H]4[C@@H]32
InChIInChI=1S/C14H20O5/c1-3-4-5-14-10-8(12(16)18-14)6-7-9(10)13(2,19-14)17-11(7)15/h7-10,12,16H,3-6H2,1-2H3/t7-,8+,9+,10+,12+,13+,14-/m0/s1
InChIKeyYZALNLJKCURYKW-PZHSNIEUSA-N
MW268.31 g/mol
LogP1.39
Rot. Bonds3

About (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one

(1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (PubChem CID 22869690) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.

Molecular Properties

Compound Name(1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
PubChem CID22869690
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
SMILESCCCC[C@]12O[C@@H](O)[C@@H]3C[C@@H]4C(=O)O[C@](C)(O1)[C@H]4[C@@H]32
InChIInChI=1S/C14H20O5/c1-3-4-5-14-10-8(12(16)18-14)6-7-9(10)13(2,19-14)17-11(7)15/h7-10,12,16H,3-6H2,1-2H3/t7-,8+,9+,10+,12+,13+,14-/m0/s1
InChIKeyYZALNLJKCURYKW-PZHSNIEUSA-N
XLogP1.39
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4S,6R,7R,9S,10R,11R)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
CID 10754355
(1S,3S,4R,6S,7S,9R,10S,11R)-1,9-dibutyl-3-hydroperoxy-7-methoxy-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 54754002
(1S,9S)-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one
CID 102069685
2-butyl-2,4-dimethyl-1,3-oxathiolan-5-one
CID 139877737
CID 123789898
CID 123789898
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
(1S,5R,6R,8R)-3-butyl-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 11107147
2-butyl-3-chloro-2-methyloxirane
CID 141187882
6-butyl-3,3-dimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 135065825
9-butyl-2-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58887285
3-hydroxy-5-methyl-5-(2-methylpropyl)oxolan-2-one
CID 139987843
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The IUPAC name of (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one (CID 22869690) is (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one.
What is the SMILES notation for (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The canonical SMILES for (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is CCCC[C@]12O[C@@H](O)[C@@H]3C[C@@H]4C(=O)O[C@](C)(O1)[C@H]4[C@@H]32.
What is the InChIKey of (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
The InChIKey is YZALNLJKCURYKW-PZHSNIEUSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-14-10-8(12(16)18-14)6-7-9(10)13(2,19-14)17-11(7)15/h7-10,12,16H,3-6H2,1-2H3/t7-,8+,9+,10+,12+,13+,14-/m0/s1.
What are the key properties of (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one?
(1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one has a molecular weight of 268.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7R,9S,10R,11S)-9-butyl-7-hydroxy-1-methyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecan-3-one is sourced from PubChem (CID 22869690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).