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

C19H15ClO3 — CID 163406565

IUPAC(7-chloro-10-hydroxy-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(O)c3cc(Cl)ccc13)C1C=C(C)C2C1
InChIInChI=1S/C19H15ClO3/c1-3-15(21)23-19-12-5-4-11(20)8-14(12)18(22)16-10-6-9(2)13(7-10)17(16)19/h3-6,8,10,13,22H,1,7H2,2H3
InChIKeySOLSCOKTDUCFCC-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.82
Rot. Bonds2

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

(7-chloro-10-hydroxy-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 163406565) has the molecular formula C19H15ClO3 and a molecular weight of 326.78 g/mol. Its IUPAC name is (7-chloro-10-hydroxy-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(7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
PubChem CID163406565
Molecular FormulaC19H15ClO3
Molecular Weight326.78 g/mol
Exact Mass326.07
IUPAC Name(7-chloro-10-hydroxy-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(O)c3cc(Cl)ccc13)C1C=C(C)C2C1
InChIInChI=1S/C19H15ClO3/c1-3-15(21)23-19-12-5-4-11(20)8-14(12)18(22)16-10-6-9(2)13(7-10)17(16)19/h3-6,8,10,13,22H,1,7H2,2H3
InChIKeySOLSCOKTDUCFCC-UHFFFAOYSA-N
XLogP4.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-10-hydroxy-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 (7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate (CID 163406565) is (7-chloro-10-hydroxy-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 (7-chloro-10-hydroxy-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 (7-chloro-10-hydroxy-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(O)c3cc(Cl)ccc13)C1C=C(C)C2C1.
What is the InChIKey of (7-chloro-10-hydroxy-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 SOLSCOKTDUCFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO3/c1-3-15(21)23-19-12-5-4-11(20)8-14(12)18(22)16-10-6-9(2)13(7-10)17(16)19/h3-6,8,10,13,22H,1,7H2,2H3.
What are the key properties of (7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate?
(7-chloro-10-hydroxy-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 326.78 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-10-hydroxy-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 163406565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).