cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate

C29H40N2O8 — CID 10530584

IUPACcis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate
SMILESCOCO[C@@H]1[C@H](NC(C)=O)[C@H](OC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C29H40N2O8/c1-18(32)30-22-23(36-17-35-2)25-26(39-29(38-25)15-9-4-10-16-29)24(22)37-28(34)20-13-7-8-14-21(20)31-27(33)19-11-5-3-6-12-19/h3,5-6,11-12,20-26H,4,7-10,13-17H2,1-2H3,(H,30,32)(H,31,33)/t20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeySRQYOIDULAAZAC-SFMMMLIKSA-N
MW544.65 g/mol
LogP2.84
Rot. Bonds8

About cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate

cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate (PubChem CID 10530584) has the molecular formula C29H40N2O8 and a molecular weight of 544.65 g/mol. Its IUPAC name is cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate
PubChem CID10530584
Molecular FormulaC29H40N2O8
Molecular Weight544.65 g/mol
Exact Mass544.28
IUPAC Namecis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate
SMILESCOCO[C@@H]1[C@H](NC(C)=O)[C@H](OC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C29H40N2O8/c1-18(32)30-22-23(36-17-35-2)25-26(39-29(38-25)15-9-4-10-16-29)24(22)37-28(34)20-13-7-8-14-21(20)31-27(33)19-11-5-3-6-12-19/h3,5-6,11-12,20-26H,4,7-10,13-17H2,1-2H3,(H,30,32)(H,31,33)/t20-,21+,22+,23-,24+,25-,26+/m1/s1
InChIKeySRQYOIDULAAZAC-SFMMMLIKSA-N
XLogP2.84
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[(3aS,4S,5S,6R,6aR)-6-hydroxy-4-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-5-yl]acetamide
CID 10781624
2-benzamidocyclopentane-1-carboxylic acid
CID 64812220
N-[(1R)-2-methylcyclohexyl]benzamide
CID 137472316
trans-methyl (1S,2S)-2-(pyridine-3-carbonylamino)cycloheptane-1-carboxylate
CID 97053849
N-[(1S,2R)-2-aminocyclohexyl]benzamide
CID 15151854
N-[(1S,2S)-2-aminocyclohexyl]benzamide
CID 15151853
cis-methyl (1R,2S)-2-[[2-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylate
CID 97029827
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 97324364
N-[(1S,2R)-2-[[(2S)-1-[4-(cyclopropylmethyl)-5-oxo-1,3,4-oxadiazol-2-yl]-4-methoxy-1-oxobutan-2-yl]carbamoyl]cyclohexyl]benzamide
CID 58760324
N-[2-(tritylamino)cyclohexyl]benzamide
CID 71814998

Frequently Asked Questions

What is the IUPAC name of cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate?
The IUPAC name of cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate (CID 10530584) is cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate.
What is the SMILES notation for cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate?
The canonical SMILES for cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate is COCO[C@@H]1[C@H](NC(C)=O)[C@H](OC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2ccccc2)[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate?
The InChIKey is SRQYOIDULAAZAC-SFMMMLIKSA-N. The full InChI is InChI=1S/C29H40N2O8/c1-18(32)30-22-23(36-17-35-2)25-26(39-29(38-25)15-9-4-10-16-29)24(22)37-28(34)20-13-7-8-14-21(20)31-27(33)19-11-5-3-6-12-19/h3,5-6,11-12,20-26H,4,7-10,13-17H2,1-2H3,(H,30,32)(H,31,33)/t20-,21+,22+,23-,24+,25-,26+/m1/s1.
What are the key properties of cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate?
cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(3aS,4S,5S,6R,6aR)-5-acetamido-6-(methoxymethoxy)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-yl] (1R,2S)-2-benzamidocyclohexane-1-carboxylate is sourced from PubChem (CID 10530584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).