(3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene

C20H25ClO4 — CID 18601262

IUPAC(3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
SMILESClc1cc(CCCCOC2CCCCO2)c2c(c1)C1C(C[C@H]3O[C@@H]13)O2
InChIInChI=1S/C20H25ClO4/c21-13-9-12(5-1-3-7-22-17-6-2-4-8-23-17)19-14(10-13)18-15(24-19)11-16-20(18)25-16/h9-10,15-18,20H,1-8,11H2/t15?,16-,17?,18?,20-/m1/s1
InChIKeyIRPYGULCYKNUAW-PKAOKKRLSA-N
MW364.87 g/mol
LogP4.22
Rot. Bonds6

About (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene

(3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene (PubChem CID 18601262) has the molecular formula C20H25ClO4 and a molecular weight of 364.87 g/mol. Its IUPAC name is (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene.

Molecular Properties

Compound Name(3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
PubChem CID18601262
Molecular FormulaC20H25ClO4
Molecular Weight364.87 g/mol
Exact Mass364.14
IUPAC Name(3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene
SMILESClc1cc(CCCCOC2CCCCO2)c2c(c1)C1C(C[C@H]3O[C@@H]13)O2
InChIInChI=1S/C20H25ClO4/c21-13-9-12(5-1-3-7-22-17-6-2-4-8-23-17)19-14(10-13)18-15(24-19)11-16-20(18)25-16/h9-10,15-18,20H,1-8,11H2/t15?,16-,17?,18?,20-/m1/s1
InChIKeyIRPYGULCYKNUAW-PKAOKKRLSA-N
XLogP4.22
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.87
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The IUPAC name of (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene (CID 18601262) is (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene.
What is the SMILES notation for (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The canonical SMILES for (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene is Clc1cc(CCCCOC2CCCCO2)c2c(c1)C1C(C[C@H]3O[C@@H]13)O2.
What is the InChIKey of (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
The InChIKey is IRPYGULCYKNUAW-PKAOKKRLSA-N. The full InChI is InChI=1S/C20H25ClO4/c21-13-9-12(5-1-3-7-22-17-6-2-4-8-23-17)19-14(10-13)18-15(24-19)11-16-20(18)25-16/h9-10,15-18,20H,1-8,11H2/t15?,16-,17?,18?,20-/m1/s1.
What are the key properties of (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene?
(3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene has a molecular weight of 364.87 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-12-chloro-10-[4-(oxan-2-yloxy)butyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(13),9,11-triene is sourced from PubChem (CID 18601262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).