[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate

C31H42N2O7 — CID 11353423

IUPAC[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2OC(CNC(=O)Nc3ccccc3)C[C@H]2O[C@@H]1CO
InChIInChI=1S/C31H42N2O7/c1-2-3-4-5-12-17-27(35)40-29-26(20-34)39-25-18-24(19-32-31(36)33-23-15-10-7-11-16-23)38-28(25)30(29)37-21-22-13-8-6-9-14-22/h6-11,13-16,24-26,28-30,34H,2-5,12,17-21H2,1H3,(H2,32,33,36)/t24?,25-,26-,28+,29-,30-/m1/s1
InChIKeyDLYOODHRJGTWBK-CCVXBZRGSA-N
MW554.68 g/mol
LogP4.58
Rot. Bonds14

About [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate

[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate (PubChem CID 11353423) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate.

Molecular Properties

Compound Name[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate
PubChem CID11353423
Molecular FormulaC31H42N2O7
Molecular Weight554.68 g/mol
Exact Mass554.30
IUPAC Name[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2OC(CNC(=O)Nc3ccccc3)C[C@H]2O[C@@H]1CO
InChIInChI=1S/C31H42N2O7/c1-2-3-4-5-12-17-27(35)40-29-26(20-34)39-25-18-24(19-32-31(36)33-23-15-10-7-11-16-23)38-28(25)30(29)37-21-22-13-8-6-9-14-22/h6-11,13-16,24-26,28-30,34H,2-5,12,17-21H2,1H3,(H2,32,33,36)/t24?,25-,26-,28+,29-,30-/m1/s1
InChIKeyDLYOODHRJGTWBK-CCVXBZRGSA-N
XLogP4.58
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.68
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate with MolForge

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Related Compounds

[(3aR,5R,6R,7R,7aS)-2-[[benzyl(octanoyl)amino]methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
CID 11354309
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 2-phenylacetate
CID 11191494
[2-[(benzylamino)methyl]-5-(hydroxymethyl)-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] 3-phenylpropanoate
CID 72749080
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-7-phenylmethoxy-2-[(propan-2-ylcarbamoylamino)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
CID 11272079
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[[(2-methoxyacetyl)amino]methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] thiophene-2-carboxylate
CID 11237200
[2-(aminomethyl)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]methanol
CID 73236465
benzyl 8-[3-(4-pentyloxetan-2-yl)oxiran-2-yl]octanoate
CID 134301769
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] hexadecanoate
CID 151104737
[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 71819470
[(2R,4aS,6R,7S,8S,8aS)-7-acetamido-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] tetradecanoate
CID 98045931

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate?
The IUPAC name of [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate (CID 11353423) is [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate.
What is the SMILES notation for [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate?
The canonical SMILES for [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate is CCCCCCCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@H]2OC(CNC(=O)Nc3ccccc3)C[C@H]2O[C@@H]1CO.
What is the InChIKey of [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate?
The InChIKey is DLYOODHRJGTWBK-CCVXBZRGSA-N. The full InChI is InChI=1S/C31H42N2O7/c1-2-3-4-5-12-17-27(35)40-29-26(20-34)39-25-18-24(19-32-31(36)33-23-15-10-7-11-16-23)38-28(25)30(29)37-21-22-13-8-6-9-14-22/h6-11,13-16,24-26,28-30,34H,2-5,12,17-21H2,1H3,(H2,32,33,36)/t24?,25-,26-,28+,29-,30-/m1/s1.
What are the key properties of [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate?
[(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate has a molecular weight of 554.68 g/mol, XLogP of 4.58, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7R,7aS)-5-(hydroxymethyl)-2-[(phenylcarbamoylamino)methyl]-7-phenylmethoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-yl] octanoate is sourced from PubChem (CID 11353423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).