2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid

C14H13ClO5 — CID 18601260

IUPAC2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C14H13ClO5/c1-18-12(14(16)17)7-3-5(15)2-6-10-8(19-11(6)7)4-9-13(10)20-9/h2-3,8-10,12-13H,4H2,1H3,(H,16,17)/t8?,9-,10?,12?,13-/m1/s1
InChIKeyXDSZKXZQCRVDDI-HPKFVUMVSA-N
MW296.71 g/mol
LogP2.13
Rot. Bonds3

About 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid

2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid (PubChem CID 18601260) has the molecular formula C14H13ClO5 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid
PubChem CID18601260
Molecular FormulaC14H13ClO5
Molecular Weight296.71 g/mol
Exact Mass296.05
IUPAC Name2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C14H13ClO5/c1-18-12(14(16)17)7-3-5(15)2-6-10-8(19-11(6)7)4-9-13(10)20-9/h2-3,8-10,12-13H,4H2,1H3,(H,16,17)/t8?,9-,10?,12?,13-/m1/s1
InChIKeyXDSZKXZQCRVDDI-HPKFVUMVSA-N
XLogP2.13
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid (CID 18601260) is 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid is COC(C(=O)O)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid?
The InChIKey is XDSZKXZQCRVDDI-HPKFVUMVSA-N. The full InChI is InChI=1S/C14H13ClO5/c1-18-12(14(16)17)7-3-5(15)2-6-10-8(19-11(6)7)4-9-13(10)20-9/h2-3,8-10,12-13H,4H2,1H3,(H,16,17)/t8?,9-,10?,12?,13-/m1/s1.
What are the key properties of 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid?
2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid has a molecular weight of 296.71 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-2-methoxyacetic acid is sourced from PubChem (CID 18601260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).