methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate

C17H13ClO3 — CID 21480715

IUPACmethyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
SMILESCOC(=O)C12CC(c3ccc(O)cc31)c1ccc(Cl)cc12
InChIInChI=1S/C17H13ClO3/c1-21-16(20)17-8-13(11-4-2-9(18)6-14(11)17)12-5-3-10(19)7-15(12)17/h2-7,13,19H,8H2,1H3
InChIKeyATKPXSDQDOJHIE-UHFFFAOYSA-N
MW300.74 g/mol
LogP3.35
Rot. Bonds1

About methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate

methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate (PubChem CID 21480715) has the molecular formula C17H13ClO3 and a molecular weight of 300.74 g/mol. Its IUPAC name is methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
PubChem CID21480715
Molecular FormulaC17H13ClO3
Molecular Weight300.74 g/mol
Exact Mass300.06
IUPAC Namemethyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate
SMILESCOC(=O)C12CC(c3ccc(O)cc31)c1ccc(Cl)cc12
InChIInChI=1S/C17H13ClO3/c1-21-16(20)17-8-13(11-4-2-9(18)6-14(11)17)12-5-3-10(19)7-15(12)17/h2-7,13,19H,8H2,1H3
InChIKeyATKPXSDQDOJHIE-UHFFFAOYSA-N
XLogP3.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate with MolForge

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Related Compounds

4-chloro-12-methoxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylic acid
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(2R)-N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-4-yl]-2-methoxypropanamide
CID 57263609
(2R)-N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2-methoxypropanamide
CID 54569838
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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
The IUPAC name of methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate (CID 21480715) is methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate.
What is the SMILES notation for methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
The canonical SMILES for methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate is COC(=O)C12CC(c3ccc(O)cc31)c1ccc(Cl)cc12.
What is the InChIKey of methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
The InChIKey is ATKPXSDQDOJHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO3/c1-21-16(20)17-8-13(11-4-2-9(18)6-14(11)17)12-5-3-10(19)7-15(12)17/h2-7,13,19H,8H2,1H3.
What are the key properties of methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate?
methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate has a molecular weight of 300.74 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-12-hydroxytetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-1-carboxylate is sourced from PubChem (CID 21480715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).