(2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione

C30H50N2O6SSi2 — CID 102361231

IUPAC(2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2[C@@H](CC(O)C3C(CSc4ccccc4)C(=O)NC(=O)N32)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H50N2O6SSi2/c1-29(2,3)40(7,8)36-17-23-25(38-41(9,10)30(4,5)6)20-16-22(33)24-21(18-39-19-14-12-11-13-15-19)26(34)31-28(35)32(24)27(20)37-23/h11-15,20-25,27,33H,16-18H2,1-10H3,(H,31,34,35)/t20-,21?,22?,23+,24?,25-,27+/m0/s1
InChIKeyNKIREAWAQICHNW-JLNPPHOFSA-N
MW622.98 g/mol
LogP5.83
Rot. Bonds8

About (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione

(2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione (PubChem CID 102361231) has the molecular formula C30H50N2O6SSi2 and a molecular weight of 622.98 g/mol. Its IUPAC name is (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione.

Molecular Properties

Compound Name(2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione
PubChem CID102361231
Molecular FormulaC30H50N2O6SSi2
Molecular Weight622.98 g/mol
Exact Mass622.29
IUPAC Name(2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2[C@@H](CC(O)C3C(CSc4ccccc4)C(=O)NC(=O)N32)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H50N2O6SSi2/c1-29(2,3)40(7,8)36-17-23-25(38-41(9,10)30(4,5)6)20-16-22(33)24-21(18-39-19-14-12-11-13-15-19)26(34)31-28(35)32(24)27(20)37-23/h11-15,20-25,27,33H,16-18H2,1-10H3,(H,31,34,35)/t20-,21?,22?,23+,24?,25-,27+/m0/s1
InChIKeyNKIREAWAQICHNW-JLNPPHOFSA-N
XLogP5.83
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.98
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxy-2-phenylsulfanyloxan-3-ol
CID 134876225
[(2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 6429500
(11R,13R,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-12,16-dioxa-2,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7-tetraen-9-one
CID 101345446
3-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 174115589
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169173352
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 169066976
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone
CID 135065849
1-[(2S,3R,4S,5R,6R)-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]oxan-2-yl]pyrrolidine-2,5-dione
CID 10556809
9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-(2-phenylsulfanylethyl)purin-2-amine
CID 90343207
tert-butyl-dimethyl-(2-phenylsulfanylethoxy)silane
CID 11346217
1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-(9H-fluoren-9-yl)-4-sulfanylidenepyrimidin-2-one
CID 18394978
1-[(2R,3R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 174010647

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione?
The IUPAC name of (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione (CID 102361231) is (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione.
What is the SMILES notation for (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione?
The canonical SMILES for (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H]2[C@@H](CC(O)C3C(CSc4ccccc4)C(=O)NC(=O)N32)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione?
The InChIKey is NKIREAWAQICHNW-JLNPPHOFSA-N. The full InChI is InChI=1S/C30H50N2O6SSi2/c1-29(2,3)40(7,8)36-17-23-25(38-41(9,10)30(4,5)6)20-16-22(33)24-21(18-39-19-14-12-11-13-15-19)26(34)31-28(35)32(24)27(20)37-23/h11-15,20-25,27,33H,16-18H2,1-10H3,(H,31,34,35)/t20-,21?,22?,23+,24?,25-,27+/m0/s1.
What are the key properties of (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione?
(2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione has a molecular weight of 622.98 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-10-(phenylsulfanylmethyl)-3-oxa-1,12-diazatricyclo[7.4.0.02,6]tridecane-11,13-dione is sourced from PubChem (CID 102361231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).