(1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one

C16H24O2 — CID 44556815

IUPAC(1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one
SMILESCC1(C)[C@H]2C[C@H]3OC4CCCC(=O)C4CC3[C@@H]1C2
InChIInChI=1S/C16H24O2/c1-16(2)9-6-12(16)10-8-11-13(17)4-3-5-14(11)18-15(10)7-9/h9-12,14-15H,3-8H2,1-2H3/t9-,10?,11?,12+,14?,15-/m1/s1
InChIKeyDNLPELLFOSCJOV-BQAMXFMSSA-N
MW248.37 g/mol
LogP3.20
Rot. Bonds

About (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one

(1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one (PubChem CID 44556815) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one.

Molecular Properties

Compound Name(1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one
PubChem CID44556815
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one
SMILESCC1(C)[C@H]2C[C@H]3OC4CCCC(=O)C4CC3[C@@H]1C2
InChIInChI=1S/C16H24O2/c1-16(2)9-6-12(16)10-8-11-13(17)4-3-5-14(11)18-15(10)7-9/h9-12,14-15H,3-8H2,1-2H3/t9-,10?,11?,12+,14?,15-/m1/s1
InChIKeyDNLPELLFOSCJOV-BQAMXFMSSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one?
The IUPAC name of (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one (CID 44556815) is (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one.
What is the SMILES notation for (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one?
The canonical SMILES for (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one is CC1(C)[C@H]2C[C@H]3OC4CCCC(=O)C4CC3[C@@H]1C2.
What is the InChIKey of (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one?
The InChIKey is DNLPELLFOSCJOV-BQAMXFMSSA-N. The full InChI is InChI=1S/C16H24O2/c1-16(2)9-6-12(16)10-8-11-13(17)4-3-5-14(11)18-15(10)7-9/h9-12,14-15H,3-8H2,1-2H3/t9-,10?,11?,12+,14?,15-/m1/s1.
What are the key properties of (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one?
(1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one has a molecular weight of 248.37 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-14,14-dimethyl-10-oxatetracyclo[11.1.1.02,11.04,9]pentadecan-5-one is sourced from PubChem (CID 44556815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).