(9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene

C22H18O3 — CID 6312301

IUPAC(9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene
SMILESCOc1cccc2c1/C=C\c1c(OC)cccc1C1=C2C2C=CC1O2
InChIInChI=1S/C22H18O3/c1-23-17-7-3-5-15-13(17)9-10-14-16(6-4-8-18(14)24-2)22-20-12-11-19(25-20)21(15)22/h3-12,19-20H,1-2H3/b10-9-,13-9+,14-10+,21-15-,22-16-
InChIKeyNDJIZXGRUNFKRZ-ZERIDPFLSA-N
MW330.38 g/mol
LogP4.44
Rot. Bonds2

About (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene

(9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene (PubChem CID 6312301) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene.

Molecular Properties

Compound Name(9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene
PubChem CID6312301
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name(9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene
SMILESCOc1cccc2c1/C=C\c1c(OC)cccc1C1=C2C2C=CC1O2
InChIInChI=1S/C22H18O3/c1-23-17-7-3-5-15-13(17)9-10-14-16(6-4-8-18(14)24-2)22-20-12-11-19(25-20)21(15)22/h3-12,19-20H,1-2H3/b10-9-,13-9+,14-10+,21-15-,22-16-
InChIKeyNDJIZXGRUNFKRZ-ZERIDPFLSA-N
XLogP4.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene?
The IUPAC name of (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene (CID 6312301) is (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene.
What is the SMILES notation for (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene?
The canonical SMILES for (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene is COc1cccc2c1/C=C\c1c(OC)cccc1C1=C2C2C=CC1O2.
What is the InChIKey of (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene?
The InChIKey is NDJIZXGRUNFKRZ-ZERIDPFLSA-N. The full InChI is InChI=1S/C22H18O3/c1-23-17-7-3-5-15-13(17)9-10-14-16(6-4-8-18(14)24-2)22-20-12-11-19(25-20)21(15)22/h3-12,19-20H,1-2H3/b10-9-,13-9+,14-10+,21-15-,22-16-.
What are the key properties of (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene?
(9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene has a molecular weight of 330.38 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-7,12-dimethoxy-21-oxapentacyclo[16.2.1.02,17.03,8.011,16]henicosa-2(17),3(8),4,6,9,11(16),12,14,19-nonaene is sourced from PubChem (CID 6312301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).