(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate

C21H17ClO4 — CID 163406364

IUPAC(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)C1C=C(C)C2C1
InChIInChI=1S/C21H17ClO4/c1-4-17(24)26-20-14-6-5-13(22)9-16(14)21(25-11(3)23)18-12-7-10(2)15(8-12)19(18)20/h4-7,9,12,15H,1,8H2,2-3H3
InChIKeyRSOHUSQMYHHRKN-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.04
Rot. Bonds3

About (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate

(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate (PubChem CID 163406364) has the molecular formula C21H17ClO4 and a molecular weight of 368.82 g/mol. Its IUPAC name is (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate.

Molecular Properties

Compound Name(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
PubChem CID163406364
Molecular FormulaC21H17ClO4
Molecular Weight368.82 g/mol
Exact Mass368.08
IUPAC Name(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)C1C=C(C)C2C1
InChIInChI=1S/C21H17ClO4/c1-4-17(24)26-20-14-6-5-13(22)9-16(14)21(25-11(3)23)18-12-7-10(2)15(8-12)19(18)20/h4-7,9,12,15H,1,8H2,2-3H3
InChIKeyRSOHUSQMYHHRKN-UHFFFAOYSA-N
XLogP5.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate 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 (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
The IUPAC name of (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate (CID 163406364) is (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate.
What is the SMILES notation for (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
The canonical SMILES for (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate is C=CC(=O)Oc1c2c(c(OC(C)=O)c3cc(Cl)ccc13)C1C=C(C)C2C1.
What is the InChIKey of (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
The InChIKey is RSOHUSQMYHHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO4/c1-4-17(24)26-20-14-6-5-13(22)9-16(14)21(25-11(3)23)18-12-7-10(2)15(8-12)19(18)20/h4-7,9,12,15H,1,8H2,2-3H3.
What are the key properties of (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate has a molecular weight of 368.82 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate is sourced from PubChem (CID 163406364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).