(1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene

C20H20O2 — CID 98162374

IUPAC(1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene
SMILESCOc1ccc(OC)c2c1[C@@H]1C=C[C@@H]2[C@]23C=C[C@]12CC=CC3
InChIInChI=1S/C20H20O2/c1-21-15-7-8-16(22-2)18-14-6-5-13(17(15)18)19-9-3-4-10-20(14,19)12-11-19/h3-8,11-14H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
InChIKeyZYPWYOGMGZRBNB-WZBLMQSHSA-N
MW292.38 g/mol
LogP4.35
Rot. Bonds2

About (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene

(1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene (PubChem CID 98162374) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene.

Molecular Properties

Compound Name(1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene
PubChem CID98162374
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name(1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene
SMILESCOc1ccc(OC)c2c1[C@@H]1C=C[C@@H]2[C@]23C=C[C@]12CC=CC3
InChIInChI=1S/C20H20O2/c1-21-15-7-8-16(22-2)18-14-6-5-13(17(15)18)19-9-3-4-10-20(14,19)12-11-19/h3-8,11-14H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
InChIKeyZYPWYOGMGZRBNB-WZBLMQSHSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene?
The IUPAC name of (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene (CID 98162374) is (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene.
What is the SMILES notation for (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene?
The canonical SMILES for (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene is COc1ccc(OC)c2c1[C@@H]1C=C[C@@H]2[C@]23C=C[C@]12CC=CC3.
What is the InChIKey of (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene?
The InChIKey is ZYPWYOGMGZRBNB-WZBLMQSHSA-N. The full InChI is InChI=1S/C20H20O2/c1-21-15-7-8-16(22-2)18-14-6-5-13(17(15)18)19-9-3-4-10-20(14,19)12-11-19/h3-8,11-14H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1.
What are the key properties of (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene?
(1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene has a molecular weight of 292.38 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8R)-10,13-dimethoxypentacyclo[6.6.2.22,7.02,7.09,14]octadeca-4,9,11,13,15,17-hexaene is sourced from PubChem (CID 98162374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).