(3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol

C35H57NO6SSi3 — CID 11607251

IUPAC(3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol
SMILESCc1ccc(S(=O)(=O)N2Cc3cc([Si](C)(C)C)c([Si](C)(C)C)cc3[C@H]3[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1
InChIInChI=1S/C35H57NO6SSi3/c1-22-15-17-24(18-16-22)43(38,39)36-21-23-19-26(44(7,8)9)27(45(10,11)12)20-25(23)28-29(36)31-33(41-35(5,6)40-31)32(30(28)37)42-46(13,14)34(2,3)4/h15-20,28-33,37H,21H2,1-14H3/t28-,29-,30-,31+,32+,33+/m1/s1
InChIKeyBQFRTXLUJVLRKZ-OKYIMTKNSA-N
MW704.17 g/mol
LogP6.03
Rot. Bonds6

About (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol

(3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol (PubChem CID 11607251) has the molecular formula C35H57NO6SSi3 and a molecular weight of 704.17 g/mol. Its IUPAC name is (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol.

Molecular Properties

Compound Name(3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol
PubChem CID11607251
Molecular FormulaC35H57NO6SSi3
Molecular Weight704.17 g/mol
Exact Mass703.32
IUPAC Name(3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol
SMILESCc1ccc(S(=O)(=O)N2Cc3cc([Si](C)(C)C)c([Si](C)(C)C)cc3[C@H]3[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1
InChIInChI=1S/C35H57NO6SSi3/c1-22-15-17-24(18-16-22)43(38,39)36-21-23-19-26(44(7,8)9)27(45(10,11)12)20-25(23)28-29(36)31-33(41-35(5,6)40-31)32(30(28)37)42-46(13,14)34(2,3)4/h15-20,28-33,37H,21H2,1-14H3/t28-,29-,30-,31+,32+,33+/m1/s1
InChIKeyBQFRTXLUJVLRKZ-OKYIMTKNSA-N
XLogP6.03
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.17
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol with MolForge

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Related Compounds

(1R,2S,3S,4S,4aR,10bR)-5-(4-methylphenyl)sulfonyl-8,9-bis(trimethylsilyl)-2,3,4,4a,6,10b-hexahydro-1H-phenanthridine-1,2,3,4-tetrol
CID 11570268
N-[(3aS,4R,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]-4-methylbenzenesulfonamide
CID 11775377
[(3aR,6S,7S,7aR)-6-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 4-methylbenzenesulfonate
CID 54316744
[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 11115356
(3aR,4R,7R,7aR)-4-(1,3-dithian-2-ylmethyl)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 101021658
(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
CID 11143971
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-(1-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] 4-methylbenzenesulfonate
CID 157261521
(1R,12S,13R,17R)-3-benzyl-7-methoxy-15,15-dimethyl-11-(4-methylphenyl)sulfonyl-14,16,18-trioxa-3,11-diazatetracyclo[10.6.0.04,9.013,17]octadeca-4(9),5,7-triene
CID 46193294
1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
CID 11421214
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 87637526

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol?
The IUPAC name of (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol (CID 11607251) is (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol.
What is the SMILES notation for (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol?
The canonical SMILES for (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol is Cc1ccc(S(=O)(=O)N2Cc3cc([Si](C)(C)C)c([Si](C)(C)C)cc3[C@H]3[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1.
What is the InChIKey of (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol?
The InChIKey is BQFRTXLUJVLRKZ-OKYIMTKNSA-N. The full InChI is InChI=1S/C35H57NO6SSi3/c1-22-15-17-24(18-16-22)43(38,39)36-21-23-19-26(44(7,8)9)27(45(10,11)12)20-25(23)28-29(36)31-33(41-35(5,6)40-31)32(30(28)37)42-46(13,14)34(2,3)4/h15-20,28-33,37H,21H2,1-14H3/t28-,29-,30-,31+,32+,33+/m1/s1.
What are the key properties of (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol?
(3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol has a molecular weight of 704.17 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9bR,10R,11S,11aS)-11-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-(4-methylphenyl)sulfonyl-7,8-bis(trimethylsilyl)-3b,5,9b,10,11,11a-hexahydro-3aH-[1,3]dioxolo[4,5-c]phenanthridin-10-ol is sourced from PubChem (CID 11607251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).