(1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one

C14H20O2 — CID 11096145

IUPAC(1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one
SMILESCC1(C)CCC(=O)[C@H]2[C@@H]3CC[C@@H]4CO[C@@]21[C@@H]43
InChIInChI=1S/C14H20O2/c1-13(2)6-5-10(15)12-9-4-3-8-7-16-14(12,13)11(8)9/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11+,12-,14+/m1/s1
InChIKeyKBBFNPQKWMOLJW-KFQOHEKBSA-N
MW220.31 g/mol
LogP2.42
Rot. Bonds

About (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one

(1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one (PubChem CID 11096145) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one.

Molecular Properties

Compound Name(1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one
PubChem CID11096145
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one
SMILESCC1(C)CCC(=O)[C@H]2[C@@H]3CC[C@@H]4CO[C@@]21[C@@H]43
InChIInChI=1S/C14H20O2/c1-13(2)6-5-10(15)12-9-4-3-8-7-16-14(12,13)11(8)9/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11+,12-,14+/m1/s1
InChIKeyKBBFNPQKWMOLJW-KFQOHEKBSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one with MolForge

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Related Compounds

(1R,4R,7S,8R,13S)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one
CID 11096142
7,7,8,8-tetramethyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-one
CID 134587249
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
(1R,6R,9S)-6-methyl-7-oxa-2-azatricyclo[7.4.0.02,6]tridecan-3-one
CID 11805938
(3R,5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-one
CID 146659837
trans-(2R,3R)-3-hydroxy-2,3,4,4-tetramethylcyclohexan-1-one
CID 130993027
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
trans-(2R,3R)-3-ethyl-3-hydroxy-2,4,4-trimethylcyclohexan-1-one
CID 167092961
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
2-ethyl-4,4-dimethylcyclohexane-1,3-dione
CID 11126671
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
CID 12628084
(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one
CID 95564790

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one?
The IUPAC name of (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one (CID 11096145) is (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one.
What is the SMILES notation for (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one?
The canonical SMILES for (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one is CC1(C)CCC(=O)[C@H]2[C@@H]3CC[C@@H]4CO[C@@]21[C@@H]43.
What is the InChIKey of (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one?
The InChIKey is KBBFNPQKWMOLJW-KFQOHEKBSA-N. The full InChI is InChI=1S/C14H20O2/c1-13(2)6-5-10(15)12-9-4-3-8-7-16-14(12,13)11(8)9/h8-9,11-12H,3-7H2,1-2H3/t8-,9-,11+,12-,14+/m1/s1.
What are the key properties of (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one?
(1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one has a molecular weight of 220.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8S,13R)-12,12-dimethyl-2-oxatetracyclo[5.5.1.01,8.04,13]tridecan-9-one is sourced from PubChem (CID 11096145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).