N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide

C22H29NO8 — CID 25122540

IUPACN-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](NC(=O)CCc3ccc4c(c3)OCO4)[C@H]2O1
InChIInChI=1S/C22H29NO8/c1-21(2)27-10-15(29-21)18-17(19-20(28-18)31-22(3,4)30-19)23-16(24)8-6-12-5-7-13-14(9-12)26-11-25-13/h5,7,9,15,17-20H,6,8,10-11H2,1-4H3,(H,23,24)/t15-,17+,18-,19-,20-/m1/s1
InChIKeyOFLBPPHIMXXBKP-HKUYMTLNSA-N
MW435.47 g/mol
LogP1.86
Rot. Bonds5

About N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide

N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 25122540) has the molecular formula C22H29NO8 and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide
PubChem CID25122540
Molecular FormulaC22H29NO8
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC NameN-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](NC(=O)CCc3ccc4c(c3)OCO4)[C@H]2O1
InChIInChI=1S/C22H29NO8/c1-21(2)27-10-15(29-21)18-17(19-20(28-18)31-22(3,4)30-19)23-16(24)8-6-12-5-7-13-14(9-12)26-11-25-13/h5,7,9,15,17-20H,6,8,10-11H2,1-4H3,(H,23,24)/t15-,17+,18-,19-,20-/m1/s1
InChIKeyOFLBPPHIMXXBKP-HKUYMTLNSA-N
XLogP1.86
TPSA93.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide 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-(3,4-difluorophenyl)acetamide
CID 69272529
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-(2,4-dichlorophenyl)acetamide
CID 24878312
2-[4-[[(3aR,5S,6S,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]carbamoylamino]phenyl]acetic acid
CID 24876922
N-[(3aR,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]hydroxylamine
CID 135083022
1-[(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]-3-(3-chlorophenyl)thiourea
CID 24878423
3-(1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)propanamide
CID 114549652
3-(1,3-benzodioxol-5-yl)-N-[(1S,2S)-2-hydroxycyclohexyl]propanamide
CID 104956680
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
N-(1'-acetylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 131654224
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
1-N,4-N-bis[3,5-bis[[(3aR,5R,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]oxymethyl]phenyl]benzene-1,4-dicarboxamide
CID 11309427
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide (CID 25122540) is N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](NC(=O)CCc3ccc4c(c3)OCO4)[C@H]2O1.
What is the InChIKey of N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is OFLBPPHIMXXBKP-HKUYMTLNSA-N. The full InChI is InChI=1S/C22H29NO8/c1-21(2)27-10-15(29-21)18-17(19-20(28-18)31-22(3,4)30-19)23-16(24)8-6-12-5-7-13-14(9-12)26-11-25-13/h5,7,9,15,17-20H,6,8,10-11H2,1-4H3,(H,23,24)/t15-,17+,18-,19-,20-/m1/s1.
What are the key properties of N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide?
N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 435.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,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]-3-(1,3-benzodioxol-5-yl)propanamide is sourced from PubChem (CID 25122540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).