(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one

C20H32O2 — CID 10638244

IUPAC(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
SMILESCC(C)C1CC[C@]2(C)C(CCC3[C@@]4(C)CCC[C@]32OC4=O)C1
InChIInChI=1S/C20H32O2/c1-13(2)14-8-11-19(4)15(12-14)6-7-16-18(3)9-5-10-20(16,19)22-17(18)21/h13-16H,5-12H2,1-4H3/t14?,15?,16?,18-,19-,20+/m1/s1
InChIKeyJMDLYACWFYZOQW-GKGGMJCISA-N
MW304.47 g/mol
LogP4.96
Rot. Bonds1

About (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one

(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one (PubChem CID 10638244) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one.

Molecular Properties

Compound Name(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
PubChem CID10638244
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
SMILESCC(C)C1CC[C@]2(C)C(CCC3[C@@]4(C)CCC[C@]32OC4=O)C1
InChIInChI=1S/C20H32O2/c1-13(2)14-8-11-19(4)15(12-14)6-7-16-18(3)9-5-10-20(16,19)22-17(18)21/h13-16H,5-12H2,1-4H3/t14?,15?,16?,18-,19-,20+/m1/s1
InChIKeyJMDLYACWFYZOQW-GKGGMJCISA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one with MolForge

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Related Compounds

(1S,2R,5R,7S,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
CID 165367123
(1R,2S,3R,6S,7S)-2,3,7-trimethyl-2-(3-oxobutyl)-11-oxatricyclo[5.3.2.01,6]dodecan-12-one
CID 11254839
(1R,2R,5R,11S)-5-ethenyl-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecane-8,16-dione
CID 162992358
(1S,2S,6R,8R,9R,11R,12R)-6,9-dihydroxy-2,6,12-trimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 5458682
(1S,2S,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 102117176
methyl (4aS)-4b-amino-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 171802583
(4R)-7,7-dibromo-1-methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 14607137
1-methyl-4-propan-2-ylbicyclo[4.1.0]heptane
CID 15579949
(1S,2S,5S,6R,8R,11R,12R)-5-hydroxy-6-(hydroxymethyl)-2,12-dimethyl-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecane-7,17-dione
CID 10405464
(4aR,7R,8aS)-4a-methyl-4-oxo-7-propan-2-yl-3,5,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 162908835
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
1-bromo-1-methyl-4-propan-2-ylcyclohexane
CID 90475813

Frequently Asked Questions

What is the IUPAC name of (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
The IUPAC name of (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one (CID 10638244) is (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one.
What is the SMILES notation for (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
The canonical SMILES for (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one is CC(C)C1CC[C@]2(C)C(CCC3[C@@]4(C)CCC[C@]32OC4=O)C1.
What is the InChIKey of (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
The InChIKey is JMDLYACWFYZOQW-GKGGMJCISA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)14-8-11-19(4)15(12-14)6-7-16-18(3)9-5-10-20(16,19)22-17(18)21/h13-16H,5-12H2,1-4H3/t14?,15?,16?,18-,19-,20+/m1/s1.
What are the key properties of (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
(1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one has a molecular weight of 304.47 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one is sourced from PubChem (CID 10638244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).