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

C14H15ClO4 — CID 18601261

IUPAC[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol
SMILESCCOC(O)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C14H15ClO4/c1-2-17-14(16)8-4-6(15)3-7-11-9(18-12(7)8)5-10-13(11)19-10/h3-4,9-11,13-14,16H,2,5H2,1H3/t9?,10-,11?,13-,14?/m1/s1
InChIKeyCGKIWJHULJYBDZ-ZMYITKRQSA-N
MW282.72 g/mol
LogP2.38
Rot. Bonds3

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

[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol (PubChem CID 18601261) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol.

Molecular Properties

Compound Name[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol
PubChem CID18601261
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol
SMILESCCOC(O)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C14H15ClO4/c1-2-17-14(16)8-4-6(15)3-7-11-9(18-12(7)8)5-10-13(11)19-10/h3-4,9-11,13-14,16H,2,5H2,1H3/t9?,10-,11?,13-,14?/m1/s1
InChIKeyCGKIWJHULJYBDZ-ZMYITKRQSA-N
XLogP2.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol?
The IUPAC name of [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol (CID 18601261) is [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol.
What is the SMILES notation for [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol?
The canonical SMILES for [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol is CCOC(O)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol?
The InChIKey is CGKIWJHULJYBDZ-ZMYITKRQSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-2-17-14(16)8-4-6(15)3-7-11-9(18-12(7)8)5-10-13(11)19-10/h3-4,9-11,13-14,16H,2,5H2,1H3/t9?,10-,11?,13-,14?/m1/s1.
What are the key properties of [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol?
[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol has a molecular weight of 282.72 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-trien-10-yl]-ethoxymethanol is sourced from PubChem (CID 18601261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).