(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

C20H32O2 — CID 165367123

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[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-UXESJPJBSA-N
MW304.47 g/mol
LogP4.96
Rot. Bonds1

About (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

(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 (PubChem CID 165367123) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID165367123
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[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-UXESJPJBSA-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,5R,7S,10R,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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@]4(C)CCC[C@]32OC4=O)C1.
What is the InChIKey of (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?
The InChIKey is JMDLYACWFYZOQW-UXESJPJBSA-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,5R,7S,10R,11R)-2,11-dimethyl-5-propan-2-yl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one?
(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 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,5R,7S,10R,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 165367123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).