(1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one

C27H30O2 — CID 138963871

IUPAC(1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one
SMILESCC1=C2CC[C@@]3(Cc4ccccc4)CCCC[C@@](Cc4ccccc4)(C1=O)[C@@]23O
InChIInChI=1S/C27H30O2/c1-20-23-14-17-25(18-21-10-4-2-5-11-21)15-8-9-16-26(24(20)28,27(23,25)29)19-22-12-6-3-7-13-22/h2-7,10-13,29H,8-9,14-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyKNMPFBFPXSYOCL-ZONZVBGPSA-N
MW386.53 g/mol
LogP5.44
Rot. Bonds4

About (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one

(1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one (PubChem CID 138963871) has the molecular formula C27H30O2 and a molecular weight of 386.53 g/mol. Its IUPAC name is (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one.

Molecular Properties

Compound Name(1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one
PubChem CID138963871
Molecular FormulaC27H30O2
Molecular Weight386.53 g/mol
Exact Mass386.22
IUPAC Name(1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one
SMILESCC1=C2CC[C@@]3(Cc4ccccc4)CCCC[C@@](Cc4ccccc4)(C1=O)[C@@]23O
InChIInChI=1S/C27H30O2/c1-20-23-14-17-25(18-21-10-4-2-5-11-21)15-8-9-16-26(24(20)28,27(23,25)29)19-22-12-6-3-7-13-22/h2-7,10-13,29H,8-9,14-19H2,1H3/t25-,26-,27-/m1/s1
InChIKeyKNMPFBFPXSYOCL-ZONZVBGPSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.44
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-Hydroxy-2-(1-methyl-ethyl)-3,4-diphenylcyclopent-2-en-1-one
CID 129746161
4-Hydroxy-5,5-dimethyl-3,4-bis(4-methylphenyl)-2-cyclopenten-1-one
CID 129839619
(3aR,6aS)-4-benzoyl-3a-hydroxy-6a-methyl-3,6-dihydro-2H-pentalen-1-one
CID 134844450
(3aS,6aS)-3a-hydroxy-6a-methyl-4-(3-methylphenyl)-5-phenyl-3,6-dihydro-2H-pentalen-1-one
CID 134959833
(3aS,6aS)-3a-hydroxy-4-(2-phenylethyl)-2,3,6,6a-tetrahydropentalen-1-one
CID 134983332
(5R)-3-(2-hydroxypropan-2-yl)-5-methyl-5-phenylcyclohex-2-en-1-one
CID 135017115
6a-hydroxy-1,1-dimethyl-3-phenyl-5,6-dihydro-4H-pentalen-2-one
CID 138963868
(1S,7R,11S)-1-benzyl-11-hydroxy-3-methyltricyclo[5.3.1.04,11]undec-3-en-2-one
CID 138963870
4-Hydroxy-5,5-dimethyl-3,4-diphenylcyclopent-2-en-1-one
CID 314363
2,3-dihydro-5-hydroxy-6,8,8-trimethyl-2-phenyl-4 H-1-benzopyran-4,7(8 H)-dione, isomer 1, enol form (champanone C)
CID 91750252
1-(5-Hydroxy-2,3-diphenyl-5-propylcyclopenta-1,3-dien-1-yl)butan-1-one
CID 11325449

Frequently Asked Questions

What is the IUPAC name of (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one?
The IUPAC name of (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one (CID 138963871) is (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one.
What is the SMILES notation for (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one?
The canonical SMILES for (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one is CC1=C2CC[C@@]3(Cc4ccccc4)CCCC[C@@](Cc4ccccc4)(C1=O)[C@@]23O.
What is the InChIKey of (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one?
The InChIKey is KNMPFBFPXSYOCL-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H30O2/c1-20-23-14-17-25(18-21-10-4-2-5-11-21)15-8-9-16-26(24(20)28,27(23,25)29)19-22-12-6-3-7-13-22/h2-7,10-13,29H,8-9,14-19H2,1H3/t25-,26-,27-/m1/s1.
What are the key properties of (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one?
(1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one has a molecular weight of 386.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,12S)-1,7-dibenzyl-12-hydroxy-3-methyltricyclo[5.4.1.04,12]dodec-3-en-2-one is sourced from PubChem (CID 138963871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).