6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid

C39H46ClNO8Si — CID 23834845

IUPAC6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
SMILESCC(C)(C)[Si](OC[C@H]1C[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3Cl)O[C@]12O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46ClNO8Si/c1-38(2,3)50(27-13-7-4-8-14-27,28-15-9-5-10-16-28)48-24-25-21-30-35(37(46)41(36(30)45)20-12-6-11-17-34(43)44)31-23-33(49-39(25,31)47)29-19-18-26(42)22-32(29)40/h4-5,7-10,13-16,18-19,22,25,30-31,33,35,42,47H,6,11-12,17,20-21,23-24H2,1-3H3,(H,43,44)/t25-,30+,31+,33+,35+,39-/m1/s1
InChIKeyOWKACKYJRBPNDR-MXTCWXHRSA-N
MW720.34 g/mol
LogP5.65
Rot. Bonds12

About 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid

6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid (PubChem CID 23834845) has the molecular formula C39H46ClNO8Si and a molecular weight of 720.34 g/mol. Its IUPAC name is 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
PubChem CID23834845
Molecular FormulaC39H46ClNO8Si
Molecular Weight720.34 g/mol
Exact Mass719.27
IUPAC Name6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
SMILESCC(C)(C)[Si](OC[C@H]1C[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3Cl)O[C@]12O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H46ClNO8Si/c1-38(2,3)50(27-13-7-4-8-14-27,28-15-9-5-10-16-28)48-24-25-21-30-35(37(46)41(36(30)45)20-12-6-11-17-34(43)44)31-23-33(49-39(25,31)47)29-19-18-26(42)22-32(29)40/h4-5,7-10,13-16,18-19,22,25,30-31,33,35,42,47H,6,11-12,17,20-21,23-24H2,1-3H3,(H,43,44)/t25-,30+,31+,33+,35+,39-/m1/s1
InChIKeyOWKACKYJRBPNDR-MXTCWXHRSA-N
XLogP5.65
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.34
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid (CID 23834845) is 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid is CC(C)(C)[Si](OC[C@H]1C[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(O)cc3Cl)O[C@]12O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
The InChIKey is OWKACKYJRBPNDR-MXTCWXHRSA-N. The full InChI is InChI=1S/C39H46ClNO8Si/c1-38(2,3)50(27-13-7-4-8-14-27,28-15-9-5-10-16-28)48-24-25-21-30-35(37(46)41(36(30)45)20-12-6-11-17-34(43)44)31-23-33(49-39(25,31)47)29-19-18-26(42)22-32(29)40/h4-5,7-10,13-16,18-19,22,25,30-31,33,35,42,47H,6,11-12,17,20-21,23-24H2,1-3H3,(H,43,44)/t25-,30+,31+,33+,35+,39-/m1/s1.
What are the key properties of 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid has a molecular weight of 720.34 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23834845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).