(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one

C20H34O3Si — CID 11772501

IUPAC(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
SMILESCC(C)[Si](O[C@H]1CC[C@@]23COC(=O)[C@@H]2CC=C[C@H]13)(C(C)C)C(C)C
InChIInChI=1S/C20H34O3Si/c1-13(2)24(14(3)4,15(5)6)23-18-10-11-20-12-22-19(21)17(20)9-7-8-16(18)20/h7-8,13-18H,9-12H2,1-6H3/t16-,17+,18+,20+/m1/s1
InChIKeyPPMRGMSSPZGJIZ-LXZJYRNTSA-N
MW350.58 g/mol
LogP5.08
Rot. Bonds5

About (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one

(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one (PubChem CID 11772501) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
PubChem CID11772501
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Name(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
SMILESCC(C)[Si](O[C@H]1CC[C@@]23COC(=O)[C@@H]2CC=C[C@H]13)(C(C)C)C(C)C
InChIInChI=1S/C20H34O3Si/c1-13(2)24(14(3)4,15(5)6)23-18-10-11-20-12-22-19(21)17(20)9-7-8-16(18)20/h7-8,13-18H,9-12H2,1-6H3/t16-,17+,18+,20+/m1/s1
InChIKeyPPMRGMSSPZGJIZ-LXZJYRNTSA-N
XLogP5.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS,7S,9aS)-7-hydroxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one
CID 101257720
(1'R,2'R,5'S,6'S)-8'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undec-3-ene]-10'-one
CID 146020448
(4S)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
CID 11817669
3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 13094712
(3aS,7aR)-3a-methyl-3,4,7,7a-tetrahydro-2-benzofuran-1-one
CID 13094714
(3aS,5aS,6S,9S,9aR,9bS)-4,9-dimethyl-6-tri(propan-2-yl)silyloxy-3a,5a,6,7,8,9,9a,9b-octahydro-3H-benzo[g][2]benzofuran-1-one
CID 11223098
1-[(3R,4R)-3,4-bis[tri(propan-2-yl)silyloxy]-3,4-dihydro-2H-pyran-6-yl]cyclopentan-1-ol
CID 99772342
methyl (1S,2S,4aS,4bR,7S,8aS,10aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-9-oxo-2-tri(propan-2-yl)silyloxy-2,3,4,4b,7,8,10,10a-octahydro-1H-phenanthrene-8a-carboxylate
CID 122385039
tri(propan-2-yl)-[[(3R,4S)-3-tri(propan-2-yl)silyloxy-3,4-dihydro-2H-pyran-4-yl]oxy]silane
CID 99772338
(1S,4S,7R,9R,10S,14R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
CID 101030480
4-tri(propan-2-yl)silyloxy-5-[tri(propan-2-yl)silyloxymethyl]oxolan-2-one
CID 74961116
2-[(1R,2R)-2-tri(propan-2-yl)silyloxycyclopropyl]isoindole-1,3-dione
CID 42637666

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The IUPAC name of (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one (CID 11772501) is (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one.
What is the SMILES notation for (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The canonical SMILES for (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one is CC(C)[Si](O[C@H]1CC[C@@]23COC(=O)[C@@H]2CC=C[C@H]13)(C(C)C)C(C)C.
What is the InChIKey of (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
The InChIKey is PPMRGMSSPZGJIZ-LXZJYRNTSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-13(2)24(14(3)4,15(5)6)23-18-10-11-20-12-22-19(21)17(20)9-7-8-16(18)20/h7-8,13-18H,9-12H2,1-6H3/t16-,17+,18+,20+/m1/s1.
What are the key properties of (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one?
(3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one has a molecular weight of 350.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS,7S,9aS)-7-tri(propan-2-yl)silyloxy-3a,4,6a,7,8,9-hexahydro-1H-cyclopenta[d][2]benzofuran-3-one is sourced from PubChem (CID 11772501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).