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

C19H23ClO5 — CID 18601256

IUPAC(3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene
SMILESCCOC(OC1CCCCO1)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C19H23ClO5/c1-2-21-19(25-15-5-3-4-6-22-15)12-8-10(20)7-11-16-13(23-17(11)12)9-14-18(16)24-14/h7-8,13-16,18-19H,2-6,9H2,1H3/t13?,14-,15?,16?,18-,19?/m1/s1
InChIKeyZIXSIUDKMZUUGA-HHLAGLHBSA-N
MW366.84 g/mol
LogP3.93
Rot. Bonds5

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

(3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene (PubChem CID 18601256) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene.

Molecular Properties

Compound Name(3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene
PubChem CID18601256
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name(3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene
SMILESCCOC(OC1CCCCO1)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21
InChIInChI=1S/C19H23ClO5/c1-2-21-19(25-15-5-3-4-6-22-15)12-8-10(20)7-11-16-13(23-17(11)12)9-14-18(16)24-14/h7-8,13-16,18-19H,2-6,9H2,1H3/t13?,14-,15?,16?,18-,19?/m1/s1
InChIKeyZIXSIUDKMZUUGA-HHLAGLHBSA-N
XLogP3.93
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene?
The IUPAC name of (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene (CID 18601256) is (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene.
What is the SMILES notation for (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene?
The canonical SMILES for (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene is CCOC(OC1CCCCO1)c1cc(Cl)cc2c1OC1C[C@H]3O[C@H]3C21.
What is the InChIKey of (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene?
The InChIKey is ZIXSIUDKMZUUGA-HHLAGLHBSA-N. The full InChI is InChI=1S/C19H23ClO5/c1-2-21-19(25-15-5-3-4-6-22-15)12-8-10(20)7-11-16-13(23-17(11)12)9-14-18(16)24-14/h7-8,13-16,18-19H,2-6,9H2,1H3/t13?,14-,15?,16?,18-,19?/m1/s1.
What are the key properties of (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene?
(3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene has a molecular weight of 366.84 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-12-chloro-10-[ethoxy(oxan-2-yloxy)methyl]-4,8-dioxatetracyclo[7.4.0.02,7.03,5]trideca-1(9),10,12-triene is sourced from PubChem (CID 18601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).