ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate

C16H17ClO5 — CID 18601311

IUPACethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate
SMILESCCOC(=O)COCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C16H17ClO5/c1-2-20-13(18)7-19-6-8-3-9(17)4-10-14-11(21-15(8)10)5-12-16(14)22-12/h3-4,11-12,14,16H,2,5-7H2,1H3/t11?,12-,14?,16-/m1/s1
InChIKeyKYMJENRHMVENKY-XHKQLBEBSA-N
MW324.76 g/mol
LogP2.44
Rot. Bonds5

About ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate

ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate (PubChem CID 18601311) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate
PubChem CID18601311
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Nameethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate
SMILESCCOC(=O)COCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C16H17ClO5/c1-2-20-13(18)7-19-6-8-3-9(17)4-10-14-11(21-15(8)10)5-12-16(14)22-12/h3-4,11-12,14,16H,2,5-7H2,1H3/t11?,12-,14?,16-/m1/s1
InChIKeyKYMJENRHMVENKY-XHKQLBEBSA-N
XLogP2.44
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate with MolForge

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Related Compounds

CID 86300074
CID 86300074
CID 14554359
CID 14554359
CID 18601230
CID 18601230
CID 18601234
CID 18601234
CID 18601238
CID 18601238
CID 18601241
CID 18601241
CID 18601245
CID 18601245
CID 18601256
CID 18601256
CID 18601260
CID 18601260
CID 18601261
CID 18601261
CID 18601262
CID 18601262
CID 18601293
CID 18601293

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
The IUPAC name of ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate (CID 18601311) is ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate.
What is the SMILES notation for ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
The canonical SMILES for ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate is CCOC(=O)COCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
The InChIKey is KYMJENRHMVENKY-XHKQLBEBSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-2-20-13(18)7-19-6-8-3-9(17)4-10-14-11(21-15(8)10)5-12-16(14)22-12/h3-4,11-12,14,16H,2,5-7H2,1H3/t11?,12-,14?,16-/m1/s1.
What are the key properties of ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate?
ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate has a molecular weight of 324.76 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]methoxy]acetate is sourced from PubChem (CID 18601311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).