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

C43H49NO8Si — CID 23975038

IUPAC6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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)c4ccccc34)O[C@]12O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO8Si/c1-42(2,3)53(29-15-7-4-8-16-29,30-17-9-5-10-18-30)51-27-28-25-34-39(41(49)44(40(34)48)24-14-6-11-21-38(46)47)35-26-37(52-43(28,35)50)33-22-23-36(45)32-20-13-12-19-31(32)33/h4-5,7-10,12-13,15-20,22-23,28,34-35,37,39,45,50H,6,11,14,21,24-27H2,1-3H3,(H,46,47)/t28-,34+,35+,37+,39+,43-/m1/s1
InChIKeyCPDTXIIHULCYQP-OKBAJBLMSA-N
MW735.95 g/mol
LogP6.15
Rot. Bonds12

About 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid (PubChem CID 23975038) has the molecular formula C43H49NO8Si and a molecular weight of 735.95 g/mol. Its IUPAC name is 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
PubChem CID23975038
Molecular FormulaC43H49NO8Si
Molecular Weight735.95 g/mol
Exact Mass735.32
IUPAC Name6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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)c4ccccc34)O[C@]12O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H49NO8Si/c1-42(2,3)53(29-15-7-4-8-16-29,30-17-9-5-10-18-30)51-27-28-25-34-39(41(49)44(40(34)48)24-14-6-11-21-38(46)47)35-26-37(52-43(28,35)50)33-22-23-36(45)32-20-13-12-19-31(32)33/h4-5,7-10,12-13,15-20,22-23,28,34-35,37,39,45,50H,6,11,14,21,24-27H2,1-3H3,(H,46,47)/t28-,34+,35+,37+,39+,43-/m1/s1
InChIKeyCPDTXIIHULCYQP-OKBAJBLMSA-N
XLogP6.15
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.95
LogP ≤ 56.15
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'}

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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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid (CID 23975038) is 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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)c4ccccc34)O[C@]12O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
The InChIKey is CPDTXIIHULCYQP-OKBAJBLMSA-N. The full InChI is InChI=1S/C43H49NO8Si/c1-42(2,3)53(29-15-7-4-8-16-29,30-17-9-5-10-18-30)51-27-28-25-34-39(41(49)44(40(34)48)24-14-6-11-21-38(46)47)35-26-37(52-43(28,35)50)33-22-23-36(45)32-20-13-12-19-31(32)33/h4-5,7-10,12-13,15-20,22-23,28,34-35,37,39,45,50H,6,11,14,21,24-27H2,1-3H3,(H,46,47)/t28-,34+,35+,37+,39+,43-/m1/s1.
What are the key properties of 6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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 735.95 g/mol, XLogP of 6.15, 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]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-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 23975038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).