2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid

C33H39NO9Si — CID 175949814

IUPAC2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid
SMILESCOC1C[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(CC(=O)O)[C@@H]2O1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H34O5Si.C7H5NO4/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)31-22-15-18(16-23(27)28)25-21(22)17-24(29-4)30-25;9-7(10)5-1-3-6(4-2-5)8(11)12/h5-14,18,21-22,24-25H,15-17H2,1-4H3,(H,27,28);1-4H,(H,9,10)/t18?,21-,22+,24?,25-;/m0./s1
InChIKeyLXANUZSRHXPJDF-MTHKICEGSA-N
MW621.76 g/mol
LogP5.10
Rot. Bonds9

About 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid

2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid (PubChem CID 175949814) has the molecular formula C33H39NO9Si and a molecular weight of 621.76 g/mol. Its IUPAC name is 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid
PubChem CID175949814
Molecular FormulaC33H39NO9Si
Molecular Weight621.76 g/mol
Exact Mass621.24
IUPAC Name2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid
SMILESCOC1C[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(CC(=O)O)[C@@H]2O1.O=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H34O5Si.C7H5NO4/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)31-22-15-18(16-23(27)28)25-21(22)17-24(29-4)30-25;9-7(10)5-1-3-6(4-2-5)8(11)12/h5-14,18,21-22,24-25H,15-17H2,1-4H3,(H,27,28);1-4H,(H,9,10)/t18?,21-,22+,24?,25-;/m0./s1
InChIKeyLXANUZSRHXPJDF-MTHKICEGSA-N
XLogP5.10
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid with MolForge

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Related Compounds

(2S,3R,4S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-methoxy-2-methyloxan-4-ol
CID 177394561
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
2-[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]prop-2-enyl acetate
CID 10939389
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
CID 158369010
[(3aR,4R,6R,6aS)-2-(6-benzamidopurin-9-yl)-4-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate;[(3aR,4R,6R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl] acetate
CID 165063455
[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate
CID 67955643
(2S,3R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolane-3-carbonitrile
CID 70226546
4-nitrobenzoic acid;trimethylsilane
CID 175438853

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid?
The IUPAC name of 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid (CID 175949814) is 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid.
What is the SMILES notation for 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid?
The canonical SMILES for 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid is COC1C[C@H]2[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(CC(=O)O)[C@@H]2O1.O=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid?
The InChIKey is LXANUZSRHXPJDF-MTHKICEGSA-N. The full InChI is InChI=1S/C26H34O5Si.C7H5NO4/c1-26(2,3)32(19-11-7-5-8-12-19,20-13-9-6-10-14-20)31-22-15-18(16-23(27)28)25-21(22)17-24(29-4)30-25;9-7(10)5-1-3-6(4-2-5)8(11)12/h5-14,18,21-22,24-25H,15-17H2,1-4H3,(H,27,28);1-4H,(H,9,10)/t18?,21-,22+,24?,25-;/m0./s1.
What are the key properties of 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid?
2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid has a molecular weight of 621.76 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-yl]acetic acid;4-nitrobenzoic acid is sourced from PubChem (CID 175949814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).