(1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one

C22H20O2 — CID 10686895

IUPAC(1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one
SMILESCOc1cccc2c1[C@@H]1CC=C3CCc4ccccc4[C@@H]3[C@@H]1C2=O
InChIInChI=1S/C22H20O2/c1-24-18-8-4-7-17-20(18)16-12-11-14-10-9-13-5-2-3-6-15(13)19(14)21(16)22(17)23/h2-8,11,16,19,21H,9-10,12H2,1H3/t16-,19+,21+/m0/s1
InChIKeyBTBWWWKQHXNKNR-LDQXTDLNSA-N
MW316.40 g/mol
LogP4.65
Rot. Bonds1

About (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one

(1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one (PubChem CID 10686895) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one.

Molecular Properties

Compound Name(1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one
PubChem CID10686895
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name(1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one
SMILESCOc1cccc2c1[C@@H]1CC=C3CCc4ccccc4[C@@H]3[C@@H]1C2=O
InChIInChI=1S/C22H20O2/c1-24-18-8-4-7-17-20(18)16-12-11-14-10-9-13-5-2-3-6-15(13)19(14)21(16)22(17)23/h2-8,11,16,19,21H,9-10,12H2,1H3/t16-,19+,21+/m0/s1
InChIKeyBTBWWWKQHXNKNR-LDQXTDLNSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4,6,8,12,16,18,20-heptaen-3-one
CID 100993907
3',4'-dimethoxy-2,2'-spirobi[3H-indene]-1,1'-dione
CID 91171114
1,7-dimethoxy-2,3-dihydro-1H-indene
CID 139893728
(2R)-5-methoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 95431927
(1S,2R)-2-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 10848491
2-bromo-5-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 18941101
5-methoxy-2,3,4,4a,10,10a-hexahydro-1H-phenanthren-9-one
CID 66651992
1,8-dimethoxy-9,10-dihydroanthracene-9,10-diol
CID 12651971
7-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 84618834
12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 141002477
(6aS,12bR)-1,3-dimethoxy-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene
CID 56654264
(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 134940287

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one?
The IUPAC name of (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one (CID 10686895) is (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one.
What is the SMILES notation for (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one?
The canonical SMILES for (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one is COc1cccc2c1[C@@H]1CC=C3CCc4ccccc4[C@@H]3[C@@H]1C2=O.
What is the InChIKey of (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one?
The InChIKey is BTBWWWKQHXNKNR-LDQXTDLNSA-N. The full InChI is InChI=1S/C22H20O2/c1-24-18-8-4-7-17-20(18)16-12-11-14-10-9-13-5-2-3-6-15(13)19(14)21(16)22(17)23/h2-8,11,16,19,21H,9-10,12H2,1H3/t16-,19+,21+/m0/s1.
What are the key properties of (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one?
(1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one has a molecular weight of 316.40 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,10R)-8-methoxypentacyclo[11.8.0.02,10.04,9.016,21]henicosa-4(9),5,7,12,16,18,20-heptaen-3-one is sourced from PubChem (CID 10686895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).