(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C23H27ClO4 — CID 10549132

IUPAC(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCOc1ccc([C@@H]2OC[C@H]3O[C@@H](c4ccc(Cl)cc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C23H27ClO4/c1-2-3-14-25-19-10-6-17(7-11-19)23-26-15-22-21(28-23)13-12-20(27-22)16-4-8-18(24)9-5-16/h4-11,20-23H,2-3,12-15H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKeyFOSPYHMLNKNCRT-KAOXLYBCSA-N
MW402.92 g/mol
LogP5.85
Rot. Bonds6

About (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 10549132) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID10549132
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCOc1ccc([C@@H]2OC[C@H]3O[C@@H](c4ccc(Cl)cc4)CC[C@@H]3O2)cc1
InChIInChI=1S/C23H27ClO4/c1-2-3-14-25-19-10-6-17(7-11-19)23-26-15-22-21(28-23)13-12-20(27-22)16-4-8-18(24)9-5-16/h4-11,20-23H,2-3,12-15H2,1H3/t20-,21+,22-,23-/m1/s1
InChIKeyFOSPYHMLNKNCRT-KAOXLYBCSA-N
XLogP5.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 10549132) is (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCOc1ccc([C@@H]2OC[C@H]3O[C@@H](c4ccc(Cl)cc4)CC[C@@H]3O2)cc1.
What is the InChIKey of (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is FOSPYHMLNKNCRT-KAOXLYBCSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-2-3-14-25-19-10-6-17(7-11-19)23-26-15-22-21(28-23)13-12-20(27-22)16-4-8-18(24)9-5-16/h4-11,20-23H,2-3,12-15H2,1H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 402.92 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6R,8aS)-2-(4-butoxyphenyl)-6-(4-chlorophenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 10549132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).