tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C35H47NO10 — CID 134969813

IUPACtert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCO[C@H]1OC(COCOCc2ccccc2)[C@@H](OCc2ccccc2)C=C1C(O)[C@@H]1C2OC(C)(C)OC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H47NO10/c1-34(2,3)46-33(38)36-18-27-31(45-35(4,5)44-27)29(36)30(37)25-17-26(42-20-24-15-11-8-12-16-24)28(43-32(25)39-6)21-41-22-40-19-23-13-9-7-10-14-23/h7-17,26-32,37H,18-22H2,1-6H3/t26-,27?,28?,29+,30?,31?,32-/m0/s1
InChIKeyOAUSYALRBUZGJL-AWGZELHXSA-N
MW641.76 g/mol
LogP4.56
Rot. Bonds12

About tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 134969813) has the molecular formula C35H47NO10 and a molecular weight of 641.76 g/mol. Its IUPAC name is tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID134969813
Molecular FormulaC35H47NO10
Molecular Weight641.76 g/mol
Exact Mass641.32
IUPAC Nametert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCO[C@H]1OC(COCOCc2ccccc2)[C@@H](OCc2ccccc2)C=C1C(O)[C@@H]1C2OC(C)(C)OC2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H47NO10/c1-34(2,3)46-33(38)36-18-27-31(45-35(4,5)44-27)29(36)30(37)25-17-26(42-20-24-15-11-8-12-16-24)28(43-32(25)39-6)21-41-22-40-19-23-13-9-7-10-14-23/h7-17,26-32,37H,18-22H2,1-6H3/t26-,27?,28?,29+,30?,31?,32-/m0/s1
InChIKeyOAUSYALRBUZGJL-AWGZELHXSA-N
XLogP4.56
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.76
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134865130
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
benzyl (2R,3R,4S)-4-[(2S)-2-(1,3-dioxolan-2-ylmethyl)-4-methylpentyl]-3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 162418686
[(3aR,4R,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxyoxan-2-yl]methoxy]-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 11181717
benzyl (2S,5S)-2-[(1R)-5-[(5R,7R)-1,6-dioxaspiro[4.5]decan-7-yl]-1-hydroxypentyl]-5-(phenylmethoxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 11214976
(1R,7aR)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11632199
benzyl (3aS,4R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 13917313
(3S)-3-[(3aS,4R,6R,6aR)-5-benzyl-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-(methoxymethoxy)propan-1-ol
CID 15384306
(1R,7aS)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 101550877
benzyl (3aR,4R,7Z,9R,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
CID 102450774
benzyl (3aR,4R,7Z,9S,9aR)-9-hydroxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocine-5-carboxylate
CID 102450779

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 134969813) is tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CO[C@H]1OC(COCOCc2ccccc2)[C@@H](OCc2ccccc2)C=C1C(O)[C@@H]1C2OC(C)(C)OC2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is OAUSYALRBUZGJL-AWGZELHXSA-N. The full InChI is InChI=1S/C35H47NO10/c1-34(2,3)46-33(38)36-18-27-31(45-35(4,5)44-27)29(36)30(37)25-17-26(42-20-24-15-11-8-12-16-24)28(43-32(25)39-6)21-41-22-40-19-23-13-9-7-10-14-23/h7-17,26-32,37H,18-22H2,1-6H3/t26-,27?,28?,29+,30?,31?,32-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 641.76 g/mol, XLogP of 4.56, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[hydroxy-[(3S,6S)-6-methoxy-3-phenylmethoxy-2-(phenylmethoxymethoxymethyl)-3,6-dihydro-2H-pyran-5-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 134969813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).