(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one

C15H20O2 — CID 163106731

IUPAC(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
SMILESCC1(C)[C@@H]2CC=C3COC(=O)[C@@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C15H20O2/c1-14(2)9-3-4-10-8-17-13(16)11-5-6-12(14)15(10,11)7-9/h4,9,11-12H,3,5-8H2,1-2H3/t9-,11+,12+,15-/m1/s1
InChIKeyYJKLCFCKGAYFME-CKRXIKOQSA-N
MW232.32 g/mol
LogP2.93
Rot. Bonds

About (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one

(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one (PubChem CID 163106731) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one.

Molecular Properties

Compound Name(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
PubChem CID163106731
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
SMILESCC1(C)[C@@H]2CC=C3COC(=O)[C@@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C15H20O2/c1-14(2)9-3-4-10-8-17-13(16)11-5-6-12(14)15(10,11)7-9/h4,9,11-12H,3,5-8H2,1-2H3/t9-,11+,12+,15-/m1/s1
InChIKeyYJKLCFCKGAYFME-CKRXIKOQSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 102120
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CID 14705518
[(1R,2R,6S,7S)-1,2,6-trimethyl-8-tricyclo[5.3.1.02,6]undec-8-enyl]methyl acetate
CID 101431828
(3aR,5aS,9aS,9bR)-3a,7,9b-trimethyl-2,3,5a,8,9,9a-hexahydro-1H-cyclopenta[c]chromen-4-one
CID 162948854
(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 162951202
(1R,4S,4aR,7R,7aS)-1-(cyclopenten-1-yl)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 14866902
(4aR,6aS,9aS)-4a,6,6-trimethyl-9-methylidene-1,4,5,6a,7,8-hexahydropentaleno[6a,1-c]pyran-3-one
CID 102134107
[(2R)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
CID 134944251
[(1R,2S,5R,7R,10S)-2,6,6,8-tetramethyl-11-oxo-10-tricyclo[5.3.1.01,5]undec-8-enyl] acetate
CID 139116022
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 162865711
(1R,8R,11R,12S,14R)-14-methyl-5-oxo-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-14-carboxylic acid
CID 162924319
(1R,8S,11R,12S,14R)-14-methyl-5-oxo-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-14-carboxylic acid
CID 162924320

Frequently Asked Questions

What is the IUPAC name of (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one?
The IUPAC name of (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one (CID 163106731) is (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one.
What is the SMILES notation for (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one?
The canonical SMILES for (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one is CC1(C)[C@@H]2CC=C3COC(=O)[C@@H]4CC[C@@H]1[C@]34C2.
What is the InChIKey of (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one?
The InChIKey is YJKLCFCKGAYFME-CKRXIKOQSA-N. The full InChI is InChI=1S/C15H20O2/c1-14(2)9-3-4-10-8-17-13(16)11-5-6-12(14)15(10,11)7-9/h4,9,11-12H,3,5-8H2,1-2H3/t9-,11+,12+,15-/m1/s1.
What are the key properties of (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one?
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one has a molecular weight of 232.32 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one is sourced from PubChem (CID 163106731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).