(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C33H35NO4SSi — CID 71011331

IUPAC(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)c1nc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35NO4SSi/c1-33(2,40(37,23-11-5-3-6-12-23)24-13-7-4-8-14-24)21-22(32-34-27-15-9-10-16-30(27)39-32)17-18-25-26-19-31(36)38-29(26)20-28(25)35/h3-18,22,25-26,28-29,35,37H,19-21H2,1-2H3/b18-17+/t22-,25+,26+,28+,29-/m0/s1
InChIKeyXRMIZAJJCQFNTH-VXSFAGMGSA-N
MW569.80 g/mol
LogP5.17
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 71011331) has the molecular formula C33H35NO4SSi and a molecular weight of 569.80 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID71011331
Molecular FormulaC33H35NO4SSi
Molecular Weight569.80 g/mol
Exact Mass569.21
IUPAC Name(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)c1nc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35NO4SSi/c1-33(2,40(37,23-11-5-3-6-12-23)24-13-7-4-8-14-24)21-22(32-34-27-15-9-10-16-30(27)39-32)17-18-25-26-19-31(36)38-29(26)20-28(25)35/h3-18,22,25-26,28-29,35,37H,19-21H2,1-2H3/b18-17+/t22-,25+,26+,28+,29-/m0/s1
InChIKeyXRMIZAJJCQFNTH-VXSFAGMGSA-N
XLogP5.17
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.80
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 71011331) is (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O)c1nc2ccccc2s1)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XRMIZAJJCQFNTH-VXSFAGMGSA-N. The full InChI is InChI=1S/C33H35NO4SSi/c1-33(2,40(37,23-11-5-3-6-12-23)24-13-7-4-8-14-24)21-22(32-34-27-15-9-10-16-30(27)39-32)17-18-25-26-19-31(36)38-29(26)20-28(25)35/h3-18,22,25-26,28-29,35,37H,19-21H2,1-2H3/b18-17+/t22-,25+,26+,28+,29-/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 569.80 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E,3R)-3-(1,3-benzothiazol-2-yl)-5-[hydroxy(diphenyl)silyl]-5-methylhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 71011331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).