(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol

C23H27ClO5 — CID 144637106

IUPAC(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)[C@@H]4OCCOCC4O3)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO5/c1-2-27-18-6-3-15(4-7-18)11-17-12-16(5-8-19(17)24)21-13-20(25)23-22(29-21)14-26-9-10-28-23/h3-8,12,20-23,25H,2,9-11,13-14H2,1H3/t20?,21?,22?,23-/m0/s1
InChIKeyHIUVYBHXTMLYRN-JVLTXYAPSA-N
MW418.92 g/mol
LogP3.94
Rot. Bonds5

About (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol

(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol (PubChem CID 144637106) has the molecular formula C23H27ClO5 and a molecular weight of 418.92 g/mol. Its IUPAC name is (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol.

Molecular Properties

Compound Name(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
PubChem CID144637106
Molecular FormulaC23H27ClO5
Molecular Weight418.92 g/mol
Exact Mass418.15
IUPAC Name(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)[C@@H]4OCCOCC4O3)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO5/c1-2-27-18-6-3-15(4-7-18)11-17-12-16(5-8-19(17)24)21-13-20(25)23-22(29-21)14-26-9-10-28-23/h3-8,12,20-23,25H,2,9-11,13-14H2,1H3/t20?,21?,22?,23-/m0/s1
InChIKeyHIUVYBHXTMLYRN-JVLTXYAPSA-N
XLogP3.94
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol?
The IUPAC name of (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol (CID 144637106) is (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol.
What is the SMILES notation for (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol?
The canonical SMILES for (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol is CCOc1ccc(Cc2cc(C3CC(O)[C@@H]4OCCOCC4O3)ccc2Cl)cc1.
What is the InChIKey of (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol?
The InChIKey is HIUVYBHXTMLYRN-JVLTXYAPSA-N. The full InChI is InChI=1S/C23H27ClO5/c1-2-27-18-6-3-15(4-7-18)11-17-12-16(5-8-19(17)24)21-13-20(25)23-22(29-21)14-26-9-10-28-23/h3-8,12,20-23,25H,2,9-11,13-14H2,1H3/t20?,21?,22?,23-/m0/s1.
What are the key properties of (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol?
(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol has a molecular weight of 418.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol is sourced from PubChem (CID 144637106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).