N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide

C32H49NO6 — CID 24878419

IUPACN-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide
SMILESCCCCCCC1CCC(c2ccc(CC(=O)N[C@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3C3COC(C)(C)O3)cc2)CC1
InChIInChI=1S/C32H49NO6/c1-6-7-8-9-10-21-11-15-23(16-12-21)24-17-13-22(14-18-24)19-26(34)33-27-28(25-20-35-31(2,3)37-25)36-30-29(27)38-32(4,5)39-30/h13-14,17-18,21,23,25,27-30H,6-12,15-16,19-20H2,1-5H3,(H,33,34)/t21?,23?,25?,27-,28-,29-,30-/m1/s1
InChIKeyOHXYEPBDMJABBN-PHYLRLGDSA-N
MW543.75 g/mol
LogP5.99
Rot. Bonds10

About N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide

N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide (PubChem CID 24878419) has the molecular formula C32H49NO6 and a molecular weight of 543.75 g/mol. Its IUPAC name is N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide
PubChem CID24878419
Molecular FormulaC32H49NO6
Molecular Weight543.75 g/mol
Exact Mass543.36
IUPAC NameN-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide
SMILESCCCCCCC1CCC(c2ccc(CC(=O)N[C@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3C3COC(C)(C)O3)cc2)CC1
InChIInChI=1S/C32H49NO6/c1-6-7-8-9-10-21-11-15-23(16-12-21)24-17-13-22(14-18-24)19-26(34)33-27-28(25-20-35-31(2,3)37-25)36-30-29(27)38-32(4,5)39-30/h13-14,17-18,21,23,25,27-30H,6-12,15-16,19-20H2,1-5H3,(H,33,34)/t21?,23?,25?,27-,28-,29-,30-/m1/s1
InChIKeyOHXYEPBDMJABBN-PHYLRLGDSA-N
XLogP5.99
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide with MolForge

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Related Compounds

N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-(2,4-difluorophenyl)acetamide
CID 69270489
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2,2,2-trifluoroacetamide
CID 22809687
1-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-phenylpropyl)urea
CID 25122537
N-[(5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-methylprop-2-enamide
CID 22858880
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-nonoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 95370507
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide?
The IUPAC name of N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide (CID 24878419) is N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide.
What is the SMILES notation for N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide?
The canonical SMILES for N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide is CCCCCCC1CCC(c2ccc(CC(=O)N[C@H]3[C@H]4OC(C)(C)O[C@H]4O[C@@H]3C3COC(C)(C)O3)cc2)CC1.
What is the InChIKey of N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide?
The InChIKey is OHXYEPBDMJABBN-PHYLRLGDSA-N. The full InChI is InChI=1S/C32H49NO6/c1-6-7-8-9-10-21-11-15-23(16-12-21)24-17-13-22(14-18-24)19-26(34)33-27-28(25-20-35-31(2,3)37-25)36-30-29(27)38-32(4,5)39-30/h13-14,17-18,21,23,25,27-30H,6-12,15-16,19-20H2,1-5H3,(H,33,34)/t21?,23?,25?,27-,28-,29-,30-/m1/s1.
What are the key properties of N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide?
N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide has a molecular weight of 543.75 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-2-[4-(4-hexylcyclohexyl)phenyl]acetamide is sourced from PubChem (CID 24878419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).