(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

C27H44O2 — CID 22296271

IUPAC(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
SMILESCC(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H44O2/c1-16(2)9-12-22-17(3)25-23(29-22)14-21-19-11-10-18-8-6-7-13-26(18,4)20(19)15-24(28)27(21,25)5/h16-23,25H,6-15H2,1-5H3/t17-,18?,19-,20+,21+,22?,23+,25+,26+,27-/m1/s1
InChIKeyZWMYQMHKXSLOEX-GESGEBPTSA-N
MW400.65 g/mol
LogP6.66
Rot. Bonds3

About (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one

(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one (PubChem CID 22296271) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one.

Molecular Properties

Compound Name(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
PubChem CID22296271
Molecular FormulaC27H44O2
Molecular Weight400.65 g/mol
Exact Mass400.33
IUPAC Name(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
SMILESCC(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C
InChIInChI=1S/C27H44O2/c1-16(2)9-12-22-17(3)25-23(29-22)14-21-19-11-10-18-8-6-7-13-26(18,4)20(19)15-24(28)27(21,25)5/h16-23,25H,6-15H2,1-5H3/t17-,18?,19-,20+,21+,22?,23+,25+,26+,27-/m1/s1
InChIKeyZWMYQMHKXSLOEX-GESGEBPTSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one with MolForge

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Related Compounds

(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7,9,13,16-tetramethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane
CID 68522305
(1S,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-ol
CID 66869774
(1R,2S,4S,6R,7R,8R,9S,12S,13S)-7-(hydroxymethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 67767251
(1R,2S,4S,7S,8R,9S,12S,13R,18S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-16,19-dione
CID 101096437
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)-4-[(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butoxy]oxane-3,4,5-triol
CID 168665606
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
methyl (4S)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573346
10',13'-dimethylspiro[1,4,2-dioxazolidine-5,17'-2,3,4,5,6,7,8,9,11,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-12'-one
CID 144537361
1-(10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl acetate
CID 629024
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
[(1S,2S,4S,6R,7S,8S,9S,12R,13S,16S,18S)-6-[(3R)-4-(diacetylamino)-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 163070698

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?
The IUPAC name of (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one (CID 22296271) is (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one.
What is the SMILES notation for (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?
The canonical SMILES for (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one is CC(C)CCC1O[C@H]2C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]2[C@@H]1C.
What is the InChIKey of (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?
The InChIKey is ZWMYQMHKXSLOEX-GESGEBPTSA-N. The full InChI is InChI=1S/C27H44O2/c1-16(2)9-12-22-17(3)25-23(29-22)14-21-19-11-10-18-8-6-7-13-26(18,4)20(19)15-24(28)27(21,25)5/h16-23,25H,6-15H2,1-5H3/t17-,18?,19-,20+,21+,22?,23+,25+,26+,27-/m1/s1.
What are the key properties of (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one?
(1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one has a molecular weight of 400.65 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,7S,8R,9S,12S,13S)-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one is sourced from PubChem (CID 22296271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).