(1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one

C19H22O2 — CID 138963870

IUPAC(1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one
SMILESCC1=C2CC[C@H]3CCC[C@@](Cc4ccccc4)(C1=O)[C@@]23O
InChIInChI=1S/C19H22O2/c1-13-16-10-9-15-8-5-11-18(17(13)20,19(15,16)21)12-14-6-3-2-4-7-14/h2-4,6-7,15,21H,5,8-12H2,1H3/t15-,18-,19+/m1/s1
InChIKeyKANNVOGXRWMAQV-LZQZEXGQSA-N
MW282.38 g/mol
LogP3.44
Rot. Bonds2

About (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one

(1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one (PubChem CID 138963870) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one.

Molecular Properties

Compound Name(1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one
PubChem CID138963870
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one
SMILESCC1=C2CC[C@H]3CCC[C@@](Cc4ccccc4)(C1=O)[C@@]23O
InChIInChI=1S/C19H22O2/c1-13-16-10-9-15-8-5-11-18(17(13)20,19(15,16)21)12-14-6-3-2-4-7-14/h2-4,6-7,15,21H,5,8-12H2,1H3/t15-,18-,19+/m1/s1
InChIKeyKANNVOGXRWMAQV-LZQZEXGQSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aS)-5-(2-fluorophenyl)-3a-hydroxy-6a-methyl-4-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959831
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
3-Benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 57347173
(8S,11R,13S,14S,17R)-11-(3-fluoro-4-methylphenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 156043245
(8S,11R,13S,14S,17R)-11-(3,5-difluorophenyl)-17-hydroxy-13-methyl-17-prop-1-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 166881936
(1S,3aS,7aS)-1-benzoyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 11288756
5-Acetyl-3a-hydroxy-4-phenyl-3, 3a, 6, 6a-tetrahydro-2H-pentalen-1-one
CID 101169079
(3aS,4S,7aS)-4-benzoyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101239827
(3aR,4R,5S,7aR)-4-benzoyl-5-ethyl-3a-hydroxy-7a-methyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 101729464
(3aS,7aR)-7a-benzyl-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575745
(3aS,7aR)-7a-[(2,6-dimethylphenyl)methyl]-3a-hydroxy-3,4,6,7-tetrahydro-2H-indene-1,5-dione
CID 102575747
(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one
CID 134844450

Frequently Asked Questions

What is the IUPAC name of (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one?
The IUPAC name of (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one (CID 138963870) is (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one.
What is the SMILES notation for (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one?
The canonical SMILES for (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one is CC1=C2CC[C@H]3CCC[C@@](Cc4ccccc4)(C1=O)[C@@]23O.
What is the InChIKey of (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one?
The InChIKey is KANNVOGXRWMAQV-LZQZEXGQSA-N. The full InChI is InChI=1S/C19H22O2/c1-13-16-10-9-15-8-5-11-18(17(13)20,19(15,16)21)12-14-6-3-2-4-7-14/h2-4,6-7,15,21H,5,8-12H2,1H3/t15-,18-,19+/m1/s1.
What are the key properties of (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one?
(1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one has a molecular weight of 282.38 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one is sourced from PubChem (CID 138963870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).