benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate

C20H29NO8 — CID 123781771

IUPACbenzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
SMILESCC1(C)OC2[C@@H](OCCCNC(=O)OCc3ccccc3)OC(CO)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C20H29NO8/c1-20(2)28-16-15(23)14(11-22)27-18(17(16)29-20)25-10-6-9-21-19(24)26-12-13-7-4-3-5-8-13/h3-5,7-8,14-18,22-23H,6,9-12H2,1-2H3,(H,21,24)/t14?,15-,16+,17?,18+/m1/s1
InChIKeyQETJTOXZNCCMII-MGDNZTJNSA-N
MW411.45 g/mol
LogP0.92
Rot. Bonds8

About benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate

benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate (PubChem CID 123781771) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
PubChem CID123781771
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Namebenzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
SMILESCC1(C)OC2[C@@H](OCCCNC(=O)OCc3ccccc3)OC(CO)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C20H29NO8/c1-20(2)28-16-15(23)14(11-22)27-18(17(16)29-20)25-10-6-9-21-19(24)26-12-13-7-4-3-5-8-13/h3-5,7-8,14-18,22-23H,6,9-12H2,1-2H3,(H,21,24)/t14?,15-,16+,17?,18+/m1/s1
InChIKeyQETJTOXZNCCMII-MGDNZTJNSA-N
XLogP0.92
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate with MolForge

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Related Compounds

benzyl N-[6-[bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]amino]-6-oxohexyl]carbamate
CID 171563874
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl N-[4-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]carbamate
CID 66764279
benzyl N-[[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-3-yl]methyl]carbamate
CID 138620334
benzyl N-[7-oxo-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812663
benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812665
benzyl N-[[2,2-dimethyl-5-(phenylmethoxycarbonylaminomethyl)-1,3-dioxolan-4-yl]methyl]carbamate
CID 563810
benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate
CID 162453144
benzyl N-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamate
CID 10558128
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 11378127
benzyl N-[3-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]propyl]carbamate
CID 154726109

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate?
The IUPAC name of benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate (CID 123781771) is benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate is CC1(C)OC2[C@@H](OCCCNC(=O)OCc3ccccc3)OC(CO)[C@@H](O)[C@@H]2O1.
What is the InChIKey of benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate?
The InChIKey is QETJTOXZNCCMII-MGDNZTJNSA-N. The full InChI is InChI=1S/C20H29NO8/c1-20(2)28-16-15(23)14(11-22)27-18(17(16)29-20)25-10-6-9-21-19(24)26-12-13-7-4-3-5-8-13/h3-5,7-8,14-18,22-23H,6,9-12H2,1-2H3,(H,21,24)/t14?,15-,16+,17?,18+/m1/s1.
What are the key properties of benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate?
benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate has a molecular weight of 411.45 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(4S,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate is sourced from PubChem (CID 123781771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).