(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one

C26H48O4Si2 — CID 71492312

IUPAC(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one
SMILESCC1=C[C@H]2OC(=O)C=C(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si2/c1-17(2)32(18(3)4,19(5)6)28-16-21-14-25(27)29-24-13-20(7)23(15-22(21)24)30-31(11,12)26(8,9)10/h13-14,17-19,22-24H,15-16H2,1-12H3/t22-,23-,24-/m1/s1
InChIKeyWZZRMNMVGVVSFF-WXFUMESZSA-N
MW480.84 g/mol
LogP7.39
Rot. Bonds8

About (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one

(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one (PubChem CID 71492312) has the molecular formula C26H48O4Si2 and a molecular weight of 480.84 g/mol. Its IUPAC name is (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one.

Molecular Properties

Compound Name(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one
PubChem CID71492312
Molecular FormulaC26H48O4Si2
Molecular Weight480.84 g/mol
Exact Mass480.31
IUPAC Name(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one
SMILESCC1=C[C@H]2OC(=O)C=C(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si2/c1-17(2)32(18(3)4,19(5)6)28-16-21-14-25(27)29-24-13-20(7)23(15-22(21)24)30-31(11,12)26(8,9)10/h13-14,17-19,22-24H,15-16H2,1-12H3/t22-,23-,24-/m1/s1
InChIKeyWZZRMNMVGVVSFF-WXFUMESZSA-N
XLogP7.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.84
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one?
The IUPAC name of (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one (CID 71492312) is (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one.
What is the SMILES notation for (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one?
The canonical SMILES for (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one is CC1=C[C@H]2OC(=O)C=C(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one?
The InChIKey is WZZRMNMVGVVSFF-WXFUMESZSA-N. The full InChI is InChI=1S/C26H48O4Si2/c1-17(2)32(18(3)4,19(5)6)28-16-21-14-25(27)29-24-13-20(7)23(15-22(21)24)30-31(11,12)26(8,9)10/h13-14,17-19,22-24H,15-16H2,1-12H3/t22-,23-,24-/m1/s1.
What are the key properties of (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one?
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one has a molecular weight of 480.84 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4-[tri(propan-2-yl)silyloxymethyl]-4a,5,6,8a-tetrahydrochromen-2-one is sourced from PubChem (CID 71492312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).