(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol

C29H41NO6Si — CID 135028278

IUPAC(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N1[C@H]2[C@H](O)CO
InChIInChI=1S/C29H41NO6Si/c1-28(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)34-18-22-23(32)16-21-26-27(36-29(4,5)35-26)25(30(21)22)24(33)17-31/h6-15,21-27,31-33H,16-18H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-/m0/s1
InChIKeyKMKBUXZOZURDBR-PIQYROPLSA-N
MW527.73 g/mol
LogP1.62
Rot. Bonds7

About (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol

(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol (PubChem CID 135028278) has the molecular formula C29H41NO6Si and a molecular weight of 527.73 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
PubChem CID135028278
Molecular FormulaC29H41NO6Si
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Name(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N1[C@H]2[C@H](O)CO
InChIInChI=1S/C29H41NO6Si/c1-28(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)34-18-22-23(32)16-21-26-27(36-29(4,5)35-26)25(30(21)22)24(33)17-31/h6-15,21-27,31-33H,16-18H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-/m0/s1
InChIKeyKMKBUXZOZURDBR-PIQYROPLSA-N
XLogP1.62
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.73
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol with MolForge

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Related Compounds

tert-butyl-[2-[(1S,2R,6S,7S,10S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]-2,2-dimethoxyethoxy]-diphenylsilane
CID 135028276
2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6S,7S,10S)-7-[(1S)-1,2-dihydroxyethyl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethanone
CID 135028277
1-[(3aS,4R)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]but-3-en-2-ol
CID 135028417
(3aR,4R,6R,7R,8R,8aS,8bS)-2,2,4-trimethyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-8-ol
CID 168303354
tert-butyl-[2-[(1S,2S,6R,10S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]ethoxy]-diphenylsilane
CID 11081133
(1S,2R,6R,10S,11S)-10,11-bis[[tert-butyl(diphenyl)silyl]oxy]-3,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-4-ol
CID 11146818
tert-butyl-[[(1S,2S,6R,10S)-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]methoxy]-diphenylsilane
CID 11812463
(1S,2S)-2-[bis(prop-2-enyl)amino]-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-ol
CID 21602338
tert-butyl-[[(1S,2S,6R,7R,10S)-4,4-dimethyl-7-(phenylselanylmethyl)-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl]methoxy]-diphenylsilane
CID 21772850
[(3aR,4R,6S,8S,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 101477298
[(3aR,4R,6R,8S,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 101477299
[(3aR,4R,6S,8R,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]methoxy-tert-butyl-diphenylsilane
CID 101477303

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol (CID 135028278) is (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol is CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H](O)[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)N1[C@H]2[C@H](O)CO.
What is the InChIKey of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
The InChIKey is KMKBUXZOZURDBR-PIQYROPLSA-N. The full InChI is InChI=1S/C29H41NO6Si/c1-28(2,3)37(19-12-8-6-9-13-19,20-14-10-7-11-15-20)34-18-22-23(32)16-21-26-27(36-29(4,5)35-26)25(30(21)22)24(33)17-31/h6-15,21-27,31-33H,16-18H2,1-5H3/t21-,22-,23-,24+,25-,26+,27-/m0/s1.
What are the key properties of (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol?
(1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol has a molecular weight of 527.73 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4S,6S,7S,8aS,8bR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 135028278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).