(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one

C35H48O8Si — CID 10603979

IUPAC(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
SMILESC[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@H]([C@@H](O)C[C@@H](O)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3O2)O[C@H]2CC(=O)O[C@H]21
InChIInChI=1S/C35H48O8Si/c1-22-19-35(20-23(2)33-30(43-35)18-31(38)41-33)42-29-17-28(40-32(22)29)27(37)16-24(36)21-39-44(34(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22-24,27-30,32-33,36-37H,16-21H2,1-5H3/t22-,23-,24+,27-,28-,29-,30-,32-,33-,35+/m0/s1
InChIKeyPBHADEOSAAXNQU-MVZXNTCUSA-N
MW624.85 g/mol
LogP3.69
Rot. Bonds8

About (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one

(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one (PubChem CID 10603979) has the molecular formula C35H48O8Si and a molecular weight of 624.85 g/mol. Its IUPAC name is (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one.

Molecular Properties

Compound Name(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
PubChem CID10603979
Molecular FormulaC35H48O8Si
Molecular Weight624.85 g/mol
Exact Mass624.31
IUPAC Name(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one
SMILESC[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@H]([C@@H](O)C[C@@H](O)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3O2)O[C@H]2CC(=O)O[C@H]21
InChIInChI=1S/C35H48O8Si/c1-22-19-35(20-23(2)33-30(43-35)18-31(38)41-33)42-29-17-28(40-32(22)29)27(37)16-24(36)21-39-44(34(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22-24,27-30,32-33,36-37H,16-21H2,1-5H3/t22-,23-,24+,27-,28-,29-,30-,32-,33-,35+/m0/s1
InChIKeyPBHADEOSAAXNQU-MVZXNTCUSA-N
XLogP3.69
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.85
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
The IUPAC name of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one (CID 10603979) is (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one.
What is the SMILES notation for (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
The canonical SMILES for (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one is C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@H]([C@@H](O)C[C@@H](O)CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3O2)O[C@H]2CC(=O)O[C@H]21.
What is the InChIKey of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
The InChIKey is PBHADEOSAAXNQU-MVZXNTCUSA-N. The full InChI is InChI=1S/C35H48O8Si/c1-22-19-35(20-23(2)33-30(43-35)18-31(38)41-33)42-29-17-28(40-32(22)29)27(37)16-24(36)21-39-44(34(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-15,22-24,27-30,32-33,36-37H,16-21H2,1-5H3/t22-,23-,24+,27-,28-,29-,30-,32-,33-,35+/m0/s1.
What are the key properties of (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one?
(2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one has a molecular weight of 624.85 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,3'aS,5R,7S,7'S,7aS,7'aS)-2-[(1S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-1,3-dihydroxybutyl]-7,7'-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,5'-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran]-2'-one is sourced from PubChem (CID 10603979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).