(1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde

C19H16O3 — CID 10062910

IUPAC(1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde
SMILESC[C@H]1[C@@H]2C(=O)O[C@@](c3ccccc3)(c3ccccc32)[C@@H]1C=O
InChIInChI=1S/C19H16O3/c1-12-16(11-20)19(13-7-3-2-4-8-13)15-10-6-5-9-14(15)17(12)18(21)22-19/h2-12,16-17H,1H3/t12-,16-,17+,19+/m1/s1
InChIKeyBPYZYYVPFLRKIN-JOCQJMSRSA-N
MW292.33 g/mol
LogP3.04
Rot. Bonds2

About (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde

(1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde (PubChem CID 10062910) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde.

Molecular Properties

Compound Name(1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde
PubChem CID10062910
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name(1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde
SMILESC[C@H]1[C@@H]2C(=O)O[C@@](c3ccccc3)(c3ccccc32)[C@@H]1C=O
InChIInChI=1S/C19H16O3/c1-12-16(11-20)19(13-7-3-2-4-8-13)15-10-6-5-9-14(15)17(12)18(21)22-19/h2-12,16-17H,1H3/t12-,16-,17+,19+/m1/s1
InChIKeyBPYZYYVPFLRKIN-JOCQJMSRSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde with MolForge

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Related Compounds

benzyl (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-10-acetyloxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 90683279
benzyl (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
CID 52916380
benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
CID 57394821
(2S,7R,9S)-2,6,6,14-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),13,15-triene-5,11-dione
CID 163036463
methyl (1R,2S,3R,4S)-1-phenyl-3,4-epoxi-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 11000447
Dimethyl 2a-(acetyloxy)-2a,10b-dihydrocyclobuta[l]phenanthrene-1,2-dicarboxylate
CID 372337
Dimethyl 1-hydroxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 308736
(4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one
CID 10488325
(4aS,10bR)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one
CID 11868628
(1R,8S,10R)-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 101242054
(15R)-1-acetyloxytetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 135010053
methyl 2-[(1S,5S)-1-methyl-2-oxo-5-[(1R,8S,11R)-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-11-yl]cyclopentyl]acetate
CID 137294218

Frequently Asked Questions

What is the IUPAC name of (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde?
The IUPAC name of (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde (CID 10062910) is (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde.
What is the SMILES notation for (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde?
The canonical SMILES for (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde is C[C@H]1[C@@H]2C(=O)O[C@@](c3ccccc3)(c3ccccc32)[C@@H]1C=O.
What is the InChIKey of (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde?
The InChIKey is BPYZYYVPFLRKIN-JOCQJMSRSA-N. The full InChI is InChI=1S/C19H16O3/c1-12-16(11-20)19(13-7-3-2-4-8-13)15-10-6-5-9-14(15)17(12)18(21)22-19/h2-12,16-17H,1H3/t12-,16-,17+,19+/m1/s1.
What are the key properties of (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde?
(1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde has a molecular weight of 292.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,11R,12R)-11-methyl-10-oxo-8-phenyl-9-oxatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-12-carbaldehyde is sourced from PubChem (CID 10062910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).