5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane

C32H46O3 — CID 139719136

IUPAC5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
SMILESC=CCCCCCCCOc1ccc(-c2ccc(C3OCC(CCC[C@@H](C)CC)CO3)cc2)cc1
InChIInChI=1S/C32H46O3/c1-4-6-7-8-9-10-11-23-33-31-21-19-29(20-22-31)28-15-17-30(18-16-28)32-34-24-27(25-35-32)14-12-13-26(3)5-2/h4,15-22,26-27,32H,1,5-14,23-25H2,2-3H3/t26-,27?,32?/m0/s1
InChIKeyPFDRIGIHCPQKAH-GEDHVSJLSA-N
MW478.72 g/mol
LogP9.14
Rot. Bonds16

About 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane

5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane (PubChem CID 139719136) has the molecular formula C32H46O3 and a molecular weight of 478.72 g/mol. Its IUPAC name is 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
PubChem CID139719136
Molecular FormulaC32H46O3
Molecular Weight478.72 g/mol
Exact Mass478.34
IUPAC Name5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane
SMILESC=CCCCCCCCOc1ccc(-c2ccc(C3OCC(CCC[C@@H](C)CC)CO3)cc2)cc1
InChIInChI=1S/C32H46O3/c1-4-6-7-8-9-10-11-23-33-31-21-19-29(20-22-31)28-15-17-30(18-16-28)32-34-24-27(25-35-32)14-12-13-26(3)5-2/h4,15-22,26-27,32H,1,5-14,23-25H2,2-3H3/t26-,27?,32?/m0/s1
InChIKeyPFDRIGIHCPQKAH-GEDHVSJLSA-N
XLogP9.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.72
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-undec-10-enyl-1,3-dioxane
CID 19834757
2-[4-[4-(6-methyloctoxy)phenyl]phenyl]-5-pent-4-enyl-1,3-dioxane
CID 19834737
5-hex-5-enyl-2-[4-[4-(4-methylhexoxy)phenyl]phenyl]-1,3-dioxane
CID 19834752
2-[4-[4-[(6S)-6-methyloctoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 22842982
2-[4-[4-[(4S)-4-methylhexoxy]phenyl]phenyl]-5-nonyl-1,3-dioxane
CID 67780173
2-(4-decoxyphenyl)-5-(5-undec-10-enyl-1,3-dioxan-2-yl)pyridine
CID 19821380
5-hex-5-enyl-2-[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl]-1,3-dioxane
CID 18645079
2-[4-(4-octan-2-yloxyphenyl)phenyl]-5-oct-7-enyl-1,3-dioxane
CID 19834759
5-non-8-enyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]-1,3-dioxane
CID 19834815
5-(5-decyl-1,3-dioxan-2-yl)-2-[4-(4-methylhexoxy)phenyl]pyridine
CID 19821255
[4-(5-decyl-1,3-dioxan-2-yl)phenyl] 4-(6-methyloctoxy)benzoate
CID 67900951
5-hex-5-enyl-2-[4-(4-methylphenyl)phenyl]-1,3-dioxane
CID 59498812

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane (CID 139719136) is 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane is C=CCCCCCCCOc1ccc(-c2ccc(C3OCC(CCC[C@@H](C)CC)CO3)cc2)cc1.
What is the InChIKey of 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane?
The InChIKey is PFDRIGIHCPQKAH-GEDHVSJLSA-N. The full InChI is InChI=1S/C32H46O3/c1-4-6-7-8-9-10-11-23-33-31-21-19-29(20-22-31)28-15-17-30(18-16-28)32-34-24-27(25-35-32)14-12-13-26(3)5-2/h4,15-22,26-27,32H,1,5-14,23-25H2,2-3H3/t26-,27?,32?/m0/s1.
What are the key properties of 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane?
5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane has a molecular weight of 478.72 g/mol, XLogP of 9.14, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-methylhexyl]-2-[4-(4-non-8-enoxyphenyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 139719136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).