tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate

C23H31NO6 — CID 101239618

IUPACtert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)C[C@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C23H31NO6/c1-23(2,3)30-22(26)24-13-7-10-17(25)14-18-11-12-19-20(28-18)15-27-21(29-19)16-8-5-4-6-9-16/h4-6,8-9,11-12,18-21H,7,10,13-15H2,1-3H3,(H,24,26)/t18-,19+,20-,21-/m1/s1
InChIKeyMSEHIFUHQOAFTK-PLACYPQZSA-N
MW417.50 g/mol
LogP3.69
Rot. Bonds7

About tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate

tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate (PubChem CID 101239618) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate
PubChem CID101239618
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Nametert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)C[C@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C23H31NO6/c1-23(2,3)30-22(26)24-13-7-10-17(25)14-18-11-12-19-20(28-18)15-27-21(29-19)16-8-5-4-6-9-16/h4-6,8-9,11-12,18-21H,7,10,13-15H2,1-3H3,(H,24,26)/t18-,19+,20-,21-/m1/s1
InChIKeyMSEHIFUHQOAFTK-PLACYPQZSA-N
XLogP3.69
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate with MolForge

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Related Compounds

2-[(4aR,6S,8aS)-2-(4-methoxyphenyl)-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylethanone
CID 71665514
tert-butyl N-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]carbamate
CID 134560241
tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 130466606
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[5-[(2R,4R,5S)-5-[[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dihydroxy-6-(nitromethyl)oxan-2-yl]oxypentyl]carbamate
CID 130466616
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
(4aR,6S,8aS)-2-phenyl-6-phenylmethoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxine
CID 51063373
tert-butyl 2-[(2S,4S)-4-phenyl-1,3-dioxolan-2-yl]acetate
CID 101084646
[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate
CID 102180517
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl N-[4-[(5-methylfuran-2-yl)methylamino]-4-oxobutyl]carbamate
CID 62525074
tert-butyl N-[2-[4-[4-[2-[bis[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]propyl]amino]ethyl]phenyl]phenyl]ethyl]carbamate
CID 134560244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate (CID 101239618) is tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)C[C@H]1C=C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1.
What is the InChIKey of tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate?
The InChIKey is MSEHIFUHQOAFTK-PLACYPQZSA-N. The full InChI is InChI=1S/C23H31NO6/c1-23(2,3)30-22(26)24-13-7-10-17(25)14-18-11-12-19-20(28-18)15-27-21(29-19)16-8-5-4-6-9-16/h4-6,8-9,11-12,18-21H,7,10,13-15H2,1-3H3,(H,24,26)/t18-,19+,20-,21-/m1/s1.
What are the key properties of tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate?
tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate has a molecular weight of 417.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2R,4aR,6S,8aS)-2-phenyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-oxopentyl]carbamate is sourced from PubChem (CID 101239618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).