(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione

C31H38O4Si — CID 52912566

IUPAC(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione
SMILESCC(C)(C)[Si](OCCC[C@]12CCC=C1[C@]1(C)COC(=O)[C@@H]1C(=O)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O4Si/c1-29(2,3)36(23-13-7-5-8-14-23,24-15-9-6-10-16-24)35-20-12-19-31-18-11-17-26(31)30(4)22-34-28(33)27(30)25(32)21-31/h5-10,13-17,27H,11-12,18-22H2,1-4H3/t27-,30-,31-/m0/s1
InChIKeyREZOTPZBCWVWHW-NAYUSWPISA-N
MW502.73 g/mol
LogP5.20
Rot. Bonds7

About (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione

(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione (PubChem CID 52912566) has the molecular formula C31H38O4Si and a molecular weight of 502.73 g/mol. Its IUPAC name is (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione.

Molecular Properties

Compound Name(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione
PubChem CID52912566
Molecular FormulaC31H38O4Si
Molecular Weight502.73 g/mol
Exact Mass502.25
IUPAC Name(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione
SMILESCC(C)(C)[Si](OCCC[C@]12CCC=C1[C@]1(C)COC(=O)[C@@H]1C(=O)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O4Si/c1-29(2,3)36(23-13-7-5-8-14-23,24-15-9-6-10-16-24)35-20-12-19-31-18-11-17-26(31)30(4)22-34-28(33)27(30)25(32)21-31/h5-10,13-17,27H,11-12,18-22H2,1-4H3/t27-,30-,31-/m0/s1
InChIKeyREZOTPZBCWVWHW-NAYUSWPISA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.73
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione?
The IUPAC name of (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione (CID 52912566) is (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione.
What is the SMILES notation for (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione?
The canonical SMILES for (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione is CC(C)(C)[Si](OCCC[C@]12CCC=C1[C@]1(C)COC(=O)[C@@H]1C(=O)C2)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione?
The InChIKey is REZOTPZBCWVWHW-NAYUSWPISA-N. The full InChI is InChI=1S/C31H38O4Si/c1-29(2,3)36(23-13-7-5-8-14-23,24-15-9-6-10-16-24)35-20-12-19-31-18-11-17-26(31)30(4)22-34-28(33)27(30)25(32)21-31/h5-10,13-17,27H,11-12,18-22H2,1-4H3/t27-,30-,31-/m0/s1.
What are the key properties of (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione?
(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione has a molecular weight of 502.73 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione is sourced from PubChem (CID 52912566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).