tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate

C21H31NO6 — CID 11188551

IUPACtert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CO[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H31NO6/c1-20(2,3)28-19(23)22-11-15-13-25-18(17-16(15)26-21(4,5)27-17)24-12-14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3,(H,22,23)/t15-,16-,17+,18+/m1/s1
InChIKeyHJWQICOZBFZNRZ-BDXSIMOUSA-N
MW393.48 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate

tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate (PubChem CID 11188551) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate
PubChem CID11188551
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CO[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H31NO6/c1-20(2,3)28-19(23)22-11-15-13-25-18(17-16(15)26-21(4,5)27-17)24-12-14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3,(H,22,23)/t15-,16-,17+,18+/m1/s1
InChIKeyHJWQICOZBFZNRZ-BDXSIMOUSA-N
XLogP3.22
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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CID 44294948
Bn-FucNAc
CID 156582324
benzyl N-[[(3R,4S,5S,6R)-4-benzyloxy-3,5-dihydroxy-6-methoxy-tetrahydropyran-2-yl]methyl]carbamate
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alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
N-[(1R)-1-[(3aS,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
CID 134831716
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CID 135005784
2-Acetamido-1,6-anhydro-4-O-benzyl-2,3-dideoxy-beta-D-ribo-hexopyranose
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate (CID 11188551) is tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CO[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate?
The InChIKey is HJWQICOZBFZNRZ-BDXSIMOUSA-N. The full InChI is InChI=1S/C21H31NO6/c1-20(2,3)28-19(23)22-11-15-13-25-18(17-16(15)26-21(4,5)27-17)24-12-14-9-7-6-8-10-14/h6-10,15-18H,11-13H2,1-5H3,(H,22,23)/t15-,16-,17+,18+/m1/s1.
What are the key properties of tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate?
tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3aS,4R,7R,7aR)-2,2-dimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]methyl]carbamate is sourced from PubChem (CID 11188551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).