(3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C29H40O5Si — CID 10962094

IUPAC(3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H40O5Si/c1-29(2,3)35(21-12-6-4-7-13-21,22-14-8-5-9-15-22)32-20-24-23-18-27(30)33-25(23)19-26(24)34-28-16-10-11-17-31-28/h4-9,12-15,23-28,30H,10-11,16-20H2,1-3H3/t23-,24-,25+,26-,27?,28?/m1/s1
InChIKeySKWWLDXJQACQID-DPSZBLHXSA-N
MW496.72 g/mol
LogP4.22
Rot. Bonds7

About (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 10962094) has the molecular formula C29H40O5Si and a molecular weight of 496.72 g/mol. Its IUPAC name is (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID10962094
Molecular FormulaC29H40O5Si
Molecular Weight496.72 g/mol
Exact Mass496.26
IUPAC Name(3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)(C)[Si](OC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H40O5Si/c1-29(2,3)35(21-12-6-4-7-13-21,22-14-8-5-9-15-22)32-20-24-23-18-27(30)33-25(23)19-26(24)34-28-16-10-11-17-31-28/h4-9,12-15,23-28,30H,10-11,16-20H2,1-3H3/t23-,24-,25+,26-,27?,28?/m1/s1
InChIKeySKWWLDXJQACQID-DPSZBLHXSA-N
XLogP4.22
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.72
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 10962094) is (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC(C)(C)[Si](OC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is SKWWLDXJQACQID-DPSZBLHXSA-N. The full InChI is InChI=1S/C29H40O5Si/c1-29(2,3)35(21-12-6-4-7-13-21,22-14-8-5-9-15-22)32-20-24-23-18-27(30)33-25(23)19-26(24)34-28-16-10-11-17-31-28/h4-9,12-15,23-28,30H,10-11,16-20H2,1-3H3/t23-,24-,25+,26-,27?,28?/m1/s1.
What are the key properties of (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 496.72 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 10962094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).