(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

C15H20O2 — CID 162865711

IUPAC(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESCC1(C)[C@@H]2CC=C3C(=O)OC[C@@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C15H20O2/c1-14(2)9-3-5-11-13(16)17-8-10-4-6-12(14)15(10,11)7-9/h5,9-10,12H,3-4,6-8H2,1-2H3/t9-,10+,12+,15+/m1/s1
InChIKeyADOYHGWXKOUPHN-YOLKCXPHSA-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-5-one

(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (PubChem CID 162865711) 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-5-one.

Molecular Properties

Compound Name(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
PubChem CID162865711
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-5-one
SMILESCC1(C)[C@@H]2CC=C3C(=O)OC[C@@H]4CC[C@@H]1[C@]34C2
InChIInChI=1S/C15H20O2/c1-14(2)9-3-5-11-13(16)17-8-10-4-6-12(14)15(10,11)7-9/h5,9-10,12H,3-4,6-8H2,1-2H3/t9-,10+,12+,15+/m1/s1
InChIKeyADOYHGWXKOUPHN-YOLKCXPHSA-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

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Related Compounds

(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,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
CID 162968789
pentalenolactone E(1-)
CID 70679014
Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 15924070
ethyl (3aS,7aS)-2,2-dimethyl-1,3,3a,6,7,7a-hexahydroindene-5-carboxylate
CID 135039602
(2S,6S,7R)-6-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-6,8-dimethyltricyclo[5.3.1.01,5]undec-8-ene-2-carboxylic acid
CID 155936743
(1R,8R,10R,11S,12R)-10-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 162893978
(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
(1R,7R,8R,11S,12S)-7-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 163104439
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
CID 163106731
methyl (4aR,6aS,9aR)-8,8-dimethyl-2-oxo-1,4,4a,6a,7,9-hexahydropentaleno[1,6a-c]pyran-5-carboxylate
CID 11129175

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-5-one?
The IUPAC name of (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (CID 162865711) is (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-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-5-one?
The canonical SMILES for (1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is CC1(C)[C@@H]2CC=C3C(=O)OC[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-5-one?
The InChIKey is ADOYHGWXKOUPHN-YOLKCXPHSA-N. The full InChI is InChI=1S/C15H20O2/c1-14(2)9-3-5-11-13(16)17-8-10-4-6-12(14)15(10,11)7-9/h5,9-10,12H,3-4,6-8H2,1-2H3/t9-,10+,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-5-one?
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-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-5-one is sourced from PubChem (CID 162865711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).