benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate

C25H35NO6Si — CID 164667841

IUPACbenzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@H]2CC=C[C@@H](NC(=O)OCc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C25H35NO6Si/c1-16(32-33(5,6)25(2,3)4)22-21(27)20-18(23(28)31-22)13-10-14-19(20)26-24(29)30-15-17-11-8-7-9-12-17/h7-12,14,16,18-20,22H,13,15H2,1-6H3,(H,26,29)/t16-,18-,19+,20-,22-/m0/s1
InChIKeyQDIWVNXCBIEADX-UWQHEJLZSA-N
MW473.64 g/mol
LogP4.38
Rot. Bonds6

About benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate

benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate (PubChem CID 164667841) has the molecular formula C25H35NO6Si and a molecular weight of 473.64 g/mol. Its IUPAC name is benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate
PubChem CID164667841
Molecular FormulaC25H35NO6Si
Molecular Weight473.64 g/mol
Exact Mass473.22
IUPAC Namebenzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@H]2CC=C[C@@H](NC(=O)OCc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C25H35NO6Si/c1-16(32-33(5,6)25(2,3)4)22-21(27)20-18(23(28)31-22)13-10-14-19(20)26-24(29)30-15-17-11-8-7-9-12-17/h7-12,14,16,18-20,22H,13,15H2,1-6H3,(H,26,29)/t16-,18-,19+,20-,22-/m0/s1
InChIKeyQDIWVNXCBIEADX-UWQHEJLZSA-N
XLogP4.38
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
benzyl N-[(2S,3S)-1-benzyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 11826773
benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylselanylcyclohept-4-en-1-yl]carbamate
CID 10437033
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
benzyl N-[(1S,4R,5S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,8-dioxabicyclo[3.2.1]oct-2-en-4-yl]carbamate
CID 101133628
methyl (1S,5S)-5-(phenylmethoxycarbonylamino)cyclopent-2-ene-1-carboxylate
CID 138979495
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
benzyl N-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypentan-2-yl]carbamate
CID 174093029
benzyl N-[(1S,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenylseleninylcyclohept-4-en-1-yl]carbamate
CID 11757189
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263
methyl (2R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-1-phenylmethoxycarbonyl-2,5-dihydropyrrol-2-yl]propyl]-2,5-dihydropyrrole-1-carboxylate
CID 23659182

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate (CID 164667841) is benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(=O)[C@H]2CC=C[C@@H](NC(=O)OCc3ccccc3)[C@H]2C1=O.
What is the InChIKey of benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate?
The InChIKey is QDIWVNXCBIEADX-UWQHEJLZSA-N. The full InChI is InChI=1S/C25H35NO6Si/c1-16(32-33(5,6)25(2,3)4)22-21(27)20-18(23(28)31-22)13-10-14-19(20)26-24(29)30-15-17-11-8-7-9-12-17/h7-12,14,16,18-20,22H,13,15H2,1-6H3,(H,26,29)/t16-,18-,19+,20-,22-/m0/s1.
What are the key properties of benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate?
benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate has a molecular weight of 473.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4aS,5R,8aS)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dioxo-4a,5,8,8a-tetrahydroisochromen-5-yl]carbamate is sourced from PubChem (CID 164667841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).