1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol

C26H35NO6 — CID 6454546

IUPAC1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol
SMILESC=Cc1ccccc1C=C.C=Cc1ccccc1CN(C)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H25NO6.C10H10/c1-3-10-6-4-5-7-11(10)8-17(2)16(23)15(22)14(21)13(20)12(19)9-18;1-3-9-7-5-6-8-10(9)4-2/h3-7,12-16,18-23H,1,8-9H2,2H3;3-8H,1-2H2/t12-,13-,14+,15-,16?;/m1./s1
InChIKeySTVMLWQMXHXTJS-ULVCUCBLSA-N
MW457.57 g/mol
LogP1.49
Rot. Bonds11

About 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol

1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol (PubChem CID 6454546) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol
PubChem CID6454546
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol
SMILESC=Cc1ccccc1C=C.C=Cc1ccccc1CN(C)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C16H25NO6.C10H10/c1-3-10-6-4-5-7-11(10)8-17(2)16(23)15(22)14(21)13(20)12(19)9-18;1-3-9-7-5-6-8-10(9)4-2/h3-7,12-16,18-23H,1,8-9H2,2H3;3-8H,1-2H2/t12-,13-,14+,15-,16?;/m1./s1
InChIKeySTVMLWQMXHXTJS-ULVCUCBLSA-N
XLogP1.49
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol (CID 6454546) is 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol is C=Cc1ccccc1C=C.C=Cc1ccccc1CN(C)C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol?
The InChIKey is STVMLWQMXHXTJS-ULVCUCBLSA-N. The full InChI is InChI=1S/C16H25NO6.C10H10/c1-3-10-6-4-5-7-11(10)8-17(2)16(23)15(22)14(21)13(20)12(19)9-18;1-3-9-7-5-6-8-10(9)4-2/h3-7,12-16,18-23H,1,8-9H2,2H3;3-8H,1-2H2/t12-,13-,14+,15-,16?;/m1./s1.
What are the key properties of 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol?
1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol has a molecular weight of 457.57 g/mol, XLogP of 1.49, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(ethenyl)benzene;(2R,3S,4R,5R)-1-[(2-ethenylphenyl)methyl-methylamino]hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 6454546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).