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

C15H15ClO4 — CID 18601241

IUPAC4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid
SMILESO=C(O)CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C15H15ClO4/c16-8-4-7(2-1-3-12(17)18)14-9(5-8)13-10(19-14)6-11-15(13)20-11/h4-5,10-11,13,15H,1-3,6H2,(H,17,18)/t10?,11-,13?,15-/m1/s1
InChIKeyLEVJLHCGAKSFNE-WGJVFSFXSA-N
MW294.73 g/mol
LogP2.76
Rot. Bonds4

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

4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid (PubChem CID 18601241) has the molecular formula C15H15ClO4 and a molecular weight of 294.73 g/mol. Its IUPAC name is 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid
PubChem CID18601241
Molecular FormulaC15H15ClO4
Molecular Weight294.73 g/mol
Exact Mass294.07
IUPAC Name4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid
SMILESO=C(O)CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C15H15ClO4/c16-8-4-7(2-1-3-12(17)18)14-9(5-8)13-10(19-14)6-11-15(13)20-11/h4-5,10-11,13,15H,1-3,6H2,(H,17,18)/t10?,11-,13?,15-/m1/s1
InChIKeyLEVJLHCGAKSFNE-WGJVFSFXSA-N
XLogP2.76
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid?
The IUPAC name of 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid (CID 18601241) is 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid?
The canonical SMILES for 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid is O=C(O)CCCc1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid?
The InChIKey is LEVJLHCGAKSFNE-WGJVFSFXSA-N. The full InChI is InChI=1S/C15H15ClO4/c16-8-4-7(2-1-3-12(17)18)14-9(5-8)13-10(19-14)6-11-15(13)20-11/h4-5,10-11,13,15H,1-3,6H2,(H,17,18)/t10?,11-,13?,15-/m1/s1.
What are the key properties of 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid?
4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid has a molecular weight of 294.73 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-12-chloro-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-trien-10-yl]butanoic acid is sourced from PubChem (CID 18601241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).