(1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one

C24H33NO6Si — CID 101333387

IUPAC(1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one
SMILESCOc1ccc(-c2[nH]cc3c2C(=O)O[C@H]3[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O)cc1
InChIInChI=1S/C24H33NO6Si/c1-23(2,3)32(24(4,5)6)29-13-17(26)21(31-32)20-16-12-25-19(18(16)22(27)30-20)14-8-10-15(28-7)11-9-14/h8-12,17,20-21,25-26H,13H2,1-7H3/t17-,20-,21-/m1/s1
InChIKeyXGPYQMYLDUTNDG-DUXKGJEZSA-N
MW459.62 g/mol
LogP4.72
Rot. Bonds3

About (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one

(1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one (PubChem CID 101333387) has the molecular formula C24H33NO6Si and a molecular weight of 459.62 g/mol. Its IUPAC name is (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one
PubChem CID101333387
Molecular FormulaC24H33NO6Si
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name(1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one
SMILESCOc1ccc(-c2[nH]cc3c2C(=O)O[C@H]3[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O)cc1
InChIInChI=1S/C24H33NO6Si/c1-23(2,3)32(24(4,5)6)29-13-17(26)21(31-32)20-16-12-25-19(18(16)22(27)30-20)14-8-10-15(28-7)11-9-14/h8-12,17,20-21,25-26H,13H2,1-7H3/t17-,20-,21-/m1/s1
InChIKeyXGPYQMYLDUTNDG-DUXKGJEZSA-N
XLogP4.72
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one?
The IUPAC name of (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one (CID 101333387) is (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one.
What is the SMILES notation for (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one?
The canonical SMILES for (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one is COc1ccc(-c2[nH]cc3c2C(=O)O[C@H]3[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O)cc1.
What is the InChIKey of (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one?
The InChIKey is XGPYQMYLDUTNDG-DUXKGJEZSA-N. The full InChI is InChI=1S/C24H33NO6Si/c1-23(2,3)32(24(4,5)6)29-13-17(26)21(31-32)20-16-12-25-19(18(16)22(27)30-20)14-8-10-15(28-7)11-9-14/h8-12,17,20-21,25-26H,13H2,1-7H3/t17-,20-,21-/m1/s1.
What are the key properties of (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one?
(1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one has a molecular weight of 459.62 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R)-2,2-ditert-butyl-5-hydroxy-1,3,2-dioxasilinan-4-yl]-4-(4-methoxyphenyl)-1,5-dihydrofuro[3,4-c]pyrrol-3-one is sourced from PubChem (CID 101333387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).