(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

C15H20O3 — CID 162951202

IUPAC(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESCC1(C)[C@H]2C[C@@]34C(=C[C@@H]2O)C(=O)OC[C@H]3CC[C@@H]14
InChIInChI=1S/C15H20O3/c1-14(2)10-6-15-8(3-4-12(14)15)7-18-13(17)9(15)5-11(10)16/h5,8,10-12,16H,3-4,6-7H2,1-2H3/t8-,10+,11+,12+,15+/m1/s1
InChIKeyNJRJZCKWARERQU-FEHBXSEYSA-N
MW248.32 g/mol
LogP1.90
Rot. Bonds

About (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one

(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one (PubChem CID 162951202) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.

Molecular Properties

Compound Name(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
PubChem CID162951202
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
SMILESCC1(C)[C@H]2C[C@@]34C(=C[C@@H]2O)C(=O)OC[C@H]3CC[C@@H]14
InChIInChI=1S/C15H20O3/c1-14(2)10-6-15-8(3-4-12(14)15)7-18-13(17)9(15)5-11(10)16/h5,8,10-12,16H,3-4,6-7H2,1-2H3/t8-,10+,11+,12+,15+/m1/s1
InChIKeyNJRJZCKWARERQU-FEHBXSEYSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl shelloate
CID 4558807
Shellolic acid
CID 20055026
methyl (1R,2S,3R,6S,7S,10S)-3,10-dihydroxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-8-ene-8-carboxylate
CID 168339150
Dimethyl shellolate
CID 21724010
(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,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,9R,10S,11S,12S)-9,10-dihydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one
CID 163105851
(1R,8R,11S,12S)-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-7-one
CID 163106731
(1R,2R,5S,7R,10S)-10-hydroxy-2,5,6,6-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-8-carboxylic acid
CID 163191124

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The IUPAC name of (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) is (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one.
What is the SMILES notation for (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The canonical SMILES for (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is CC1(C)[C@H]2C[C@@]34C(=C[C@@H]2O)C(=O)OC[C@H]3CC[C@@H]14.
What is the InChIKey of (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
The InChIKey is NJRJZCKWARERQU-FEHBXSEYSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)10-6-15-8(3-4-12(14)15)7-18-13(17)9(15)5-11(10)16/h5,8,10-12,16H,3-4,6-7H2,1-2H3/t8-,10+,11+,12+,15+/m1/s1.
What are the key properties of (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one?
(1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one has a molecular weight of 248.32 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,11S,12S)-2-hydroxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-5-one is sourced from PubChem (CID 162951202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).