N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide

C39H57NO6 — CID 18595874

IUPACN-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
SMILESC=CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H57NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-34(41)40-35-37(43-29-31-23-18-16-19-24-31)36-33(45-39(35)42-28-4-2)30-44-38(46-36)32-25-20-17-21-26-32/h4,16-21,23-26,33,35-39H,2-3,5-15,22,27-30H2,1H3,(H,40,41)/t33-,35-,36-,37-,38?,39-/m1/s1
InChIKeyQITREBDIHGMWGS-XCVHJXPRSA-N
MW635.89 g/mol
LogP8.58
Rot. Bonds22

About N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide

N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide (PubChem CID 18595874) has the molecular formula C39H57NO6 and a molecular weight of 635.89 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
PubChem CID18595874
Molecular FormulaC39H57NO6
Molecular Weight635.89 g/mol
Exact Mass635.42
IUPAC NameN-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide
SMILESC=CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H57NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-34(41)40-35-37(43-29-31-23-18-16-19-24-31)36-33(45-39(35)42-28-4-2)30-44-38(46-36)32-25-20-17-21-26-32/h4,16-21,23-26,33,35-39H,2-3,5-15,22,27-30H2,1H3,(H,40,41)/t33-,35-,36-,37-,38?,39-/m1/s1
InChIKeyQITREBDIHGMWGS-XCVHJXPRSA-N
XLogP8.58
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.89
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide?
The IUPAC name of N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide (CID 18595874) is N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide.
What is the SMILES notation for N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide?
The canonical SMILES for N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide is C=CCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide?
The InChIKey is QITREBDIHGMWGS-XCVHJXPRSA-N. The full InChI is InChI=1S/C39H57NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-22-27-34(41)40-35-37(43-29-31-23-18-16-19-24-31)36-33(45-39(35)42-28-4-2)30-44-38(46-36)32-25-20-17-21-26-32/h4,16-21,23-26,33,35-39H,2-3,5-15,22,27-30H2,1H3,(H,40,41)/t33-,35-,36-,37-,38?,39-/m1/s1.
What are the key properties of N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide?
N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide has a molecular weight of 635.89 g/mol, XLogP of 8.58, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7R,8R,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]hexadecanamide is sourced from PubChem (CID 18595874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).