ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate

C17H19ClO4 — CID 18601234

IUPACethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
SMILESCCOC(=O)CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C17H19ClO4/c1-2-20-14(19)5-3-4-9-6-10(18)7-11-15-12(21-16(9)11)8-13-17(15)22-13/h6-7,12-13,15,17H,2-5,8H2,1H3/t12?,13-,15?,17-/m1/s1
InChIKeySNUCZHXZVCZLNV-YHTQSWCFSA-N
MW322.79 g/mol
LogP3.24
Rot. Bonds5

About ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate

ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate (PubChem CID 18601234) has the molecular formula C17H19ClO4 and a molecular weight of 322.79 g/mol. Its IUPAC name is ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
PubChem CID18601234
Molecular FormulaC17H19ClO4
Molecular Weight322.79 g/mol
Exact Mass322.10
IUPAC Nameethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate
SMILESCCOC(=O)CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C17H19ClO4/c1-2-20-14(19)5-3-4-9-6-10(18)7-11-15-12(21-16(9)11)8-13-17(15)22-13/h6-7,12-13,15,17H,2-5,8H2,1H3/t12?,13-,15?,17-/m1/s1
InChIKeySNUCZHXZVCZLNV-YHTQSWCFSA-N
XLogP3.24
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate 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 ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The IUPAC name of ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate (CID 18601234) is ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate.
What is the SMILES notation for ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The canonical SMILES for ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate is CCOC(=O)CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
The InChIKey is SNUCZHXZVCZLNV-YHTQSWCFSA-N. The full InChI is InChI=1S/C17H19ClO4/c1-2-20-14(19)5-3-4-9-6-10(18)7-11-15-12(21-16(9)11)8-13-17(15)22-13/h6-7,12-13,15,17H,2-5,8H2,1H3/t12?,13-,15?,17-/m1/s1.
What are the key properties of ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate?
ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate has a molecular weight of 322.79 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoate is sourced from PubChem (CID 18601234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).