N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide

C26H39NO6 — CID 59922389

IUPACN-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H39NO6/c1-26(2)32-23-22(30-18-19-11-6-4-7-12-19)21(31-25(23)33-26)17-27(15-10-16-29-3)24(28)20-13-8-5-9-14-20/h4,6-7,11-12,20-23,25H,5,8-10,13-18H2,1-3H3/t21-,22+,23-,25-/m1/s1
InChIKeyNZFAAGUTKNMKGF-STAYPELNSA-N
MW461.60 g/mol
LogP3.89
Rot. Bonds10

About N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide

N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (PubChem CID 59922389) has the molecular formula C26H39NO6 and a molecular weight of 461.60 g/mol. Its IUPAC name is N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
PubChem CID59922389
Molecular FormulaC26H39NO6
Molecular Weight461.60 g/mol
Exact Mass461.28
IUPAC NameN-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
SMILESCOCCCN(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C26H39NO6/c1-26(2)32-23-22(30-18-19-11-6-4-7-12-19)21(31-25(23)33-26)17-27(15-10-16-29-3)24(28)20-13-8-5-9-14-20/h4,6-7,11-12,20-23,25H,5,8-10,13-18H2,1-3H3/t21-,22+,23-,25-/m1/s1
InChIKeyNZFAAGUTKNMKGF-STAYPELNSA-N
XLogP3.89
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide with MolForge

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Related Compounds

3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-hydroxy-3-piperidin-1-ylpropanamide
CID 76312246
(2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-morpholin-4-yl-2-phenylmethoxyethanone
CID 44249105
4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpiperidine-2,6-dione
CID 134878119
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide
CID 134944875
(2S,3aR,4R,8aR,8bS)-2-phenyl-4-(phenylmethoxymethyl)-3a,4,7,8,8a,8b-hexahydro-[1,3]dioxolo[4,5-a]pyrrolizin-6-one
CID 135022498
CID 162402983
CID 162402983
benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 90661902
benzyl (3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 368617
Benzyl 3-(benzyloxy)-2-methoxyhexahydro-4H-furo[3,2-b]pyrrole-4-carboxylate
CID 457975
N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 10139550
N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide
CID 10141114
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
CID 12143996

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The IUPAC name of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide (CID 59922389) is N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The canonical SMILES for N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is COCCCN(C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
The InChIKey is NZFAAGUTKNMKGF-STAYPELNSA-N. The full InChI is InChI=1S/C26H39NO6/c1-26(2)32-23-22(30-18-19-11-6-4-7-12-19)21(31-25(23)33-26)17-27(15-10-16-29-3)24(28)20-13-8-5-9-14-20/h4,6-7,11-12,20-23,25H,5,8-10,13-18H2,1-3H3/t21-,22+,23-,25-/m1/s1.
What are the key properties of N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide?
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide has a molecular weight of 461.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide is sourced from PubChem (CID 59922389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).