(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid

C18H30O8Si — CID 10621147

IUPAC(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C(=O)O)OC(=O)C[C@@H]12
InChIInChI=1S/C18H30O8Si/c1-17(2,3)27(6,7)26-12-8-10(15(20)24-5)11-9-13(19)25-18(11,16(21)22)14(12)23-4/h10-12,14H,8-9H2,1-7H3,(H,21,22)/t10-,11-,12+,14-,18-/m0/s1
InChIKeyMJUXAEQLWIICPC-DALPXJTJSA-N
MW402.52 g/mol
LogP1.97
Rot. Bonds5

About (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid

(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid (PubChem CID 10621147) has the molecular formula C18H30O8Si and a molecular weight of 402.52 g/mol. Its IUPAC name is (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid
PubChem CID10621147
Molecular FormulaC18H30O8Si
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid
SMILESCOC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C(=O)O)OC(=O)C[C@@H]12
InChIInChI=1S/C18H30O8Si/c1-17(2,3)27(6,7)26-12-8-10(15(20)24-5)11-9-13(19)25-18(11,16(21)22)14(12)23-4/h10-12,14H,8-9H2,1-7H3,(H,21,22)/t10-,11-,12+,14-,18-/m0/s1
InChIKeyMJUXAEQLWIICPC-DALPXJTJSA-N
XLogP1.97
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3,4,5-Trimethoxy-9-oxo-8-oxabicyclo[4.3.0]nonane-7-carboxylic acid
CID 3818645
methyl 2-[(3aR,4R,5aS,6R,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 71469524
methyl 2-[(3aR,4R,5aS,6R,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 134946595
methyl 2-[(3aR,4R,5aS,8aR,8bR)-4-[tert-butyl(dimethyl)silyl]oxy-3a-hydroxy-6,8b-dimethyl-3,7-dioxo-1,4,5,6,8,8a-hexahydrocyclopenta[e][2]benzofuran-5a-yl]acetate
CID 135033243
(1S,3S,4R,5R)-1,4-dihydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-6-oxabicyclo[3.2.1]octan-7-one
CID 71010837
(1S,3aS,5S,6R,7R,7aR)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
CID 725319
(1R,3aS,5R,6S,7R,7aS)-5,6,7-trimethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylic acid
CID 1270122
methyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7a-formyl-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4-carboxylate
CID 10572232
dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-4,7a-dicarboxylate
CID 10598009
(3aS,6S,7aR)-3-ethyl-3-hydroxy-6-methyl-6-triethylsilyloxy-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
CID 10783528
dimethyl (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-7-methoxy-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran-4,7a-dicarboxylate
CID 10835826
[(3aS,4R,6R,7S,7aS)-6-hydroxy-4-(methoxymethyl)-6-methyl-3-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl] acetate
CID 10880240

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid?
The IUPAC name of (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid (CID 10621147) is (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid.
What is the SMILES notation for (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid?
The canonical SMILES for (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid is COC(=O)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@@]2(C(=O)O)OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid?
The InChIKey is MJUXAEQLWIICPC-DALPXJTJSA-N. The full InChI is InChI=1S/C18H30O8Si/c1-17(2,3)27(6,7)26-12-8-10(15(20)24-5)11-9-13(19)25-18(11,16(21)22)14(12)23-4/h10-12,14H,8-9H2,1-7H3,(H,21,22)/t10-,11-,12+,14-,18-/m0/s1.
What are the key properties of (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid?
(3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid has a molecular weight of 402.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6R,7S,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-4-methoxycarbonyl-2-oxo-3,3a,4,5,6,7-hexahydro-1-benzofuran-7a-carboxylic acid is sourced from PubChem (CID 10621147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).