benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate

C18H25NO8 — CID 102173031

IUPACbenzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)[C@H](CO)NC(=O)OCc3ccccc3)OC(O)[C@H]2O1
InChIInChI=1S/C18H25NO8/c1-18(2)26-14-13(25-16(22)15(14)27-18)12(21)11(8-20)19-17(23)24-9-10-6-4-3-5-7-10/h3-7,11-16,20-22H,8-9H2,1-2H3,(H,19,23)/t11-,12+,13+,14-,15-,16?/m0/s1
InChIKeyOHWGQJARUVKZJY-BSYZFXPTSA-N
MW383.40 g/mol
LogP-0.13
Rot. Bonds6

About benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate

benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate (PubChem CID 102173031) has the molecular formula C18H25NO8 and a molecular weight of 383.40 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
PubChem CID102173031
Molecular FormulaC18H25NO8
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Namebenzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
SMILESCC1(C)O[C@H]2[C@@H]([C@H](O)[C@H](CO)NC(=O)OCc3ccccc3)OC(O)[C@H]2O1
InChIInChI=1S/C18H25NO8/c1-18(2)26-14-13(25-16(22)15(14)27-18)12(21)11(8-20)19-17(23)24-9-10-6-4-3-5-7-10/h3-7,11-16,20-22H,8-9H2,1-2H3,(H,19,23)/t11-,12+,13+,14-,15-,16?/m0/s1
InChIKeyOHWGQJARUVKZJY-BSYZFXPTSA-N
XLogP-0.13
TPSA126.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(1S,2S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 11326560
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
ethyl 3-hydroxy-3-(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 20759893
benzyl N-[(R)-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(furan-2-yl)methyl]carbamate
CID 10716146
methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate
CID 10811468
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-[(3aR,6R,6aS)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 126627105
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 10980109
ethyl (2S,3R)-3-[(3aS,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-acetyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 158371618
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate (CID 102173031) is benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate is CC1(C)O[C@H]2[C@@H]([C@H](O)[C@H](CO)NC(=O)OCc3ccccc3)OC(O)[C@H]2O1.
What is the InChIKey of benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate?
The InChIKey is OHWGQJARUVKZJY-BSYZFXPTSA-N. The full InChI is InChI=1S/C18H25NO8/c1-18(2)26-14-13(25-16(22)15(14)27-18)12(21)11(8-20)19-17(23)24-9-10-6-4-3-5-7-10/h3-7,11-16,20-22H,8-9H2,1-2H3,(H,19,23)/t11-,12+,13+,14-,15-,16?/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate?
benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate has a molecular weight of 383.40 g/mol, XLogP of -0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate is sourced from PubChem (CID 102173031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).