(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

C25H32O4Si — CID 11732638

IUPAC(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O4Si/c1-25(2,3)30(19-11-6-4-7-12-19,20-13-8-5-9-14-20)28-18-24-21(26)17-23-22(29-24)15-10-16-27-23/h4-9,11-14,22-24H,10,15-18H2,1-3H3/t22-,23+,24+/m0/s1
InChIKeyXJZCCVYVXYEXPC-RBZQAINGSA-N
MW424.61 g/mol
LogP3.47
Rot. Bonds5

About (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one

(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (PubChem CID 11732638) has the molecular formula C25H32O4Si and a molecular weight of 424.61 g/mol. Its IUPAC name is (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
PubChem CID11732638
Molecular FormulaC25H32O4Si
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H32O4Si/c1-25(2,3)30(19-11-6-4-7-12-19,20-13-8-5-9-14-20)28-18-24-21(26)17-23-22(29-24)15-10-16-27-23/h4-9,11-14,22-24H,10,15-18H2,1-3H3/t22-,23+,24+/m0/s1
InChIKeyXJZCCVYVXYEXPC-RBZQAINGSA-N
XLogP3.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The IUPAC name of (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (CID 11732638) is (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is CC(C)(C)[Si](OC[C@H]1O[C@H]2CCCO[C@@H]2CC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The InChIKey is XJZCCVYVXYEXPC-RBZQAINGSA-N. The full InChI is InChI=1S/C25H32O4Si/c1-25(2,3)30(19-11-6-4-7-12-19,20-13-8-5-9-14-20)28-18-24-21(26)17-23-22(29-24)15-10-16-27-23/h4-9,11-14,22-24H,10,15-18H2,1-3H3/t22-,23+,24+/m0/s1.
What are the key properties of (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
(2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one has a molecular weight of 424.61 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 11732638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).