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

C28H37NO7 — CID 158302540

IUPACbenzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
SMILESC[C@@H]1C(COCc2ccccc2)O[C@H](OCCCNC(=O)OCc2ccccc2)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C28H37NO7/c1-20-23(19-31-17-21-11-6-4-7-12-21)34-26(25-24(20)35-28(2,3)36-25)32-16-10-15-29-27(30)33-18-22-13-8-5-9-14-22/h4-9,11-14,20,23-26H,10,15-19H2,1-3H3,(H,29,30)/t20-,23?,24+,25?,26+/m1/s1
InChIKeyGMRAHTUPQGSPHW-MMHGUGAASA-N
MW499.60 g/mol
LogP4.42
Rot. Bonds11

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

benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate (PubChem CID 158302540) has the molecular formula C28H37NO7 and a molecular weight of 499.60 g/mol. Its IUPAC name is benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-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)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
PubChem CID158302540
Molecular FormulaC28H37NO7
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC Namebenzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate
SMILESC[C@@H]1C(COCc2ccccc2)O[C@H](OCCCNC(=O)OCc2ccccc2)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C28H37NO7/c1-20-23(19-31-17-21-11-6-4-7-12-21)34-26(25-24(20)35-28(2,3)36-25)32-16-10-15-29-27(30)33-18-22-13-8-5-9-14-22/h4-9,11-14,20,23-26H,10,15-19H2,1-3H3,(H,29,30)/t20-,23?,24+,25?,26+/m1/s1
InChIKeyGMRAHTUPQGSPHW-MMHGUGAASA-N
XLogP4.42
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-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

[(S)-[(1S,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-[3-(3,5-dihydroxy-6-methyloxan-2-yl)oxypropyl]carbamate
CID 44601725
((3R,5R,6R)-4-Benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydro-pyran-2-ylmethyl)-carbamic acid benzyl ester
CID 44294948
benzyl N-[[(3R,4S,5S,6R)-4-benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]carbamate
CID 493776
2-(benzyloxycarbonylamino)ethyl 3,4,6-tri-O-acetyl-2-benzyloxycarbonylamino-2-deoxy-beta-d-glucopyranoside
CID 11707114
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
CID 58123231
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 58123235
tert-butyl N-[(E,2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]carbamate
CID 68105277
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 68105279
[(2S,3R,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] N-propylcarbamate
CID 166546054
N-[5-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]pentyl]acetamide
CID 44212712
[(2S,3aS,4S,5R,6S,7R,7aR)-7-(cyclohexylcarbamoyloxy)-5-methoxy-6-phenylmethoxy-2-(trichloromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] formate
CID 11410487
benzyl N-[1-[(2R,3R,4S,6R)-4-methoxy-6-[[(2R)-5-methoxyoxolan-2-yl]methyl]-5,5-dimethyl-3-(oxolan-2-yloxymethoxy)oxan-2-yl]-2-phenylethyl]carbamate
CID 25105155

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-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)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate (CID 158302540) is benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-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)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-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)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate is C[C@@H]1C(COCc2ccccc2)O[C@H](OCCCNC(=O)OCc2ccccc2)C2OC(C)(C)O[C@H]21.
What is the InChIKey of benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate?
The InChIKey is GMRAHTUPQGSPHW-MMHGUGAASA-N. The full InChI is InChI=1S/C28H37NO7/c1-20-23(19-31-17-21-11-6-4-7-12-21)34-26(25-24(20)35-28(2,3)36-25)32-16-10-15-29-27(30)33-18-22-13-8-5-9-14-22/h4-9,11-14,20,23-26H,10,15-19H2,1-3H3,(H,29,30)/t20-,23?,24+,25?,26+/m1/s1.
What are the key properties of benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate?
benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate has a molecular weight of 499.60 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(4S,7R,7aS)-2,2,7-trimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]propyl]carbamate is sourced from PubChem (CID 158302540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).