(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one

C34H48O5S3Si — CID 11585534

IUPAC(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
SMILESCSC(SC)(SC)[C@H]1CC(=O)O[C@@]12CC[C@]1(C)O[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]1O2
InChIInChI=1S/C34H48O5S3Si/c1-31(2,3)43(26-14-10-8-11-15-26,27-16-12-9-13-17-27)36-23-20-25-18-19-29-32(4,37-25)21-22-33(38-29)28(24-30(35)39-33)34(40-5,41-6)42-7/h8-17,25,28-29H,18-24H2,1-7H3/t25-,28-,29+,32-,33-/m0/s1
InChIKeyYFUBQHCIEXREAR-LJZFGWQPSA-N
MW661.04 g/mol
LogP7.07
Rot. Bonds10

About (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one

(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one (PubChem CID 11585534) has the molecular formula C34H48O5S3Si and a molecular weight of 661.04 g/mol. Its IUPAC name is (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
PubChem CID11585534
Molecular FormulaC34H48O5S3Si
Molecular Weight661.04 g/mol
Exact Mass660.24
IUPAC Name(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
SMILESCSC(SC)(SC)[C@H]1CC(=O)O[C@@]12CC[C@]1(C)O[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]1O2
InChIInChI=1S/C34H48O5S3Si/c1-31(2,3)43(26-14-10-8-11-15-26,27-16-12-9-13-17-27)36-23-20-25-18-19-29-32(4,37-25)21-22-33(38-29)28(24-30(35)39-33)34(40-5,41-6)42-7/h8-17,25,28-29H,18-24H2,1-7H3/t25-,28-,29+,32-,33-/m0/s1
InChIKeyYFUBQHCIEXREAR-LJZFGWQPSA-N
XLogP7.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.04
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one with MolForge

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Related Compounds

(5S)-6-[(2S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-1-[2-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-1,3-dithian-2-yl]-5-methylhexane-1,4-dione
CID 135073932
ethyl 2-[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-yl]acetate
CID 177758051
(2S,3aS,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-7-methyl-2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5-one
CID 11027925
(6R)-4-[[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]methyl]-4-hydroxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-2-one
CID 11104413
2-[(1R,3R,4R,7R,9R,11S)-11-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methoxy-2,10-dioxa-5-thiatricyclo[7.3.0.03,7]dodecan-4-yl]acetaldehyde
CID 11341483
[(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-yl] acetate
CID 11512489
(2R,6S,8S,9S,10S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-(2-methyl-1,3-dithian-2-yl)-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-one
CID 11607658
(4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
CID 53392125
(2S,3'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
CID 101373398
(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4',4a-dimethylspiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one
CID 101952572

Frequently Asked Questions

What is the IUPAC name of (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
The IUPAC name of (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one (CID 11585534) is (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one.
What is the SMILES notation for (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
The canonical SMILES for (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one is CSC(SC)(SC)[C@H]1CC(=O)O[C@@]12CC[C@]1(C)O[C@H](CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC[C@H]1O2.
What is the InChIKey of (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
The InChIKey is YFUBQHCIEXREAR-LJZFGWQPSA-N. The full InChI is InChI=1S/C34H48O5S3Si/c1-31(2,3)43(26-14-10-8-11-15-26,27-16-12-9-13-17-27)36-23-20-25-18-19-29-32(4,37-25)21-22-33(38-29)28(24-30(35)39-33)34(40-5,41-6)42-7/h8-17,25,28-29H,18-24H2,1-7H3/t25-,28-,29+,32-,33-/m0/s1.
What are the key properties of (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one?
(2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one has a molecular weight of 661.04 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'S,4aS,6S,8aR)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4a-methyl-4'-[tris(methylsulfanyl)methyl]spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,5'-oxolane]-2'-one is sourced from PubChem (CID 11585534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).