(1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one

C16H24O — CID 102115786

IUPAC(1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one
SMILESCC1(C)C(=O)C2C3C4CCCCCC[C@@H]4[C@@H]1[C@@H]23
InChIInChI=1S/C16H24O/c1-16(2)14-10-8-6-4-3-5-7-9(10)11-12(14)13(11)15(16)17/h9-14H,3-8H2,1-2H3/t9?,10-,11?,12+,13?,14+/m0/s1
InChIKeyQMVSLIWOGQOIKD-XKEOJIIJSA-N
MW232.37 g/mol
LogP3.67
Rot. Bonds

About (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one

(1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one (PubChem CID 102115786) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one.

Molecular Properties

Compound Name(1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one
PubChem CID102115786
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name(1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one
SMILESCC1(C)C(=O)C2C3C4CCCCCC[C@@H]4[C@@H]1[C@@H]23
InChIInChI=1S/C16H24O/c1-16(2)14-10-8-6-4-3-5-7-9(10)11-12(14)13(11)15(16)17/h9-14H,3-8H2,1-2H3/t9?,10-,11?,12+,13?,14+/m0/s1
InChIKeyQMVSLIWOGQOIKD-XKEOJIIJSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one?
The IUPAC name of (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one (CID 102115786) is (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one.
What is the SMILES notation for (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one?
The canonical SMILES for (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one is CC1(C)C(=O)C2C3C4CCCCCC[C@@H]4[C@@H]1[C@@H]23.
What is the InChIKey of (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one?
The InChIKey is QMVSLIWOGQOIKD-XKEOJIIJSA-N. The full InChI is InChI=1S/C16H24O/c1-16(2)14-10-8-6-4-3-5-7-9(10)11-12(14)13(11)15(16)17/h9-14H,3-8H2,1-2H3/t9?,10-,11?,12+,13?,14+/m0/s1.
What are the key properties of (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one?
(1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one has a molecular weight of 232.37 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S)-6,6-dimethyltetracyclo[6.6.0.02,4.03,7]tetradecan-5-one is sourced from PubChem (CID 102115786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).