4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol

C38H48O5SSi — CID 23746702

IUPAC4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol
SMILESCCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CS2(=O)=O
InChIInChI=1S/C38H48O5SSi/c1-7-14-29(23-30-21-27(2)37(39)28(3)22-30)19-20-34-36-31(26-44(40,41)35(36)25-42-34)24-43-45(38(4,5)6,32-15-10-8-11-16-32)33-17-12-9-13-18-33/h8-13,15-18,21-23,34-35,39H,7,14,19-20,24-26H2,1-6H3/b29-23+/t34-,35+/m1/s1
InChIKeySAUUFUTUFFTUAK-MCJDGYMKSA-N
MW644.95 g/mol
LogP7.04
Rot. Bonds11

About 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol

4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol (PubChem CID 23746702) has the molecular formula C38H48O5SSi and a molecular weight of 644.95 g/mol. Its IUPAC name is 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol
PubChem CID23746702
Molecular FormulaC38H48O5SSi
Molecular Weight644.95 g/mol
Exact Mass644.30
IUPAC Name4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol
SMILESCCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CS2(=O)=O
InChIInChI=1S/C38H48O5SSi/c1-7-14-29(23-30-21-27(2)37(39)28(3)22-30)19-20-34-36-31(26-44(40,41)35(36)25-42-34)24-43-45(38(4,5)6,32-15-10-8-11-16-32)33-17-12-9-13-18-33/h8-13,15-18,21-23,34-35,39H,7,14,19-20,24-26H2,1-6H3/b29-23+/t34-,35+/m1/s1
InChIKeySAUUFUTUFFTUAK-MCJDGYMKSA-N
XLogP7.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.95
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol with MolForge

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Related Compounds

(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946600
4-[(E)-2-[2-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]phenol
CID 23804913
2-[(E)-2-[2-[(4R,6aR)-1,1-dioxo-3-(phenoxymethyl)-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-4-bromophenol
CID 23833734
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834402
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-7-(3-nitrophenyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918796
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135707628
4-[(E)-4-[(4R,6aR)-3-methyl-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]-2,6-dimethylphenol
CID 23862107
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805715
[5-[(Z)-4-[(4R,7aS)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-1,1-dioxo-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]furan-2-yl]methanol
CID 23833667
3-[(E)-4-[(4R,6aR)-3-(methoxymethyl)-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]-2-methylbut-1-enyl]phenol
CID 23973891
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-phenylbut-1-enyl]-2,6-dimethylphenol
CID 23862063
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135846860

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol?
The IUPAC name of 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol (CID 23746702) is 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol is CCC/C(=C\c1cc(C)c(O)c(C)c1)CC[C@H]1OC[C@H]2C1=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CS2(=O)=O.
What is the InChIKey of 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol?
The InChIKey is SAUUFUTUFFTUAK-MCJDGYMKSA-N. The full InChI is InChI=1S/C38H48O5SSi/c1-7-14-29(23-30-21-27(2)37(39)28(3)22-30)19-20-34-36-31(26-44(40,41)35(36)25-42-34)24-43-45(38(4,5)6,32-15-10-8-11-16-32)33-17-12-9-13-18-33/h8-13,15-18,21-23,34-35,39H,7,14,19-20,24-26H2,1-6H3/b29-23+/t34-,35+/m1/s1.
What are the key properties of 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol?
4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol has a molecular weight of 644.95 g/mol, XLogP of 7.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[2-[(4R,6aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,1-dioxo-2,4,6,6a-tetrahydrothieno[2,3-c]furan-4-yl]ethyl]pent-1-enyl]-2,6-dimethylphenol is sourced from PubChem (CID 23746702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).