4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C27H46O7Si — CID 10346261

IUPAC4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C2=C[C@H](C)O[C@H]3CC(O[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]23)C1=O
InChIInChI=1S/C27H46O7Si/c1-14(2)30-24-25(28)27(29,26(24)31-15(3)4)20-12-19(11)32-21-13-22(33-23(20)21)34-35(16(5)6,17(7)8)18(9)10/h12,14-19,21-23,29H,13H2,1-11H3/t19-,21-,22?,23-,27?/m0/s1
InChIKeyYRMMAQOXKHXVRJ-YVLGLPBASA-N
MW510.74 g/mol
LogP5.38
Rot. Bonds10

About 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 10346261) has the molecular formula C27H46O7Si and a molecular weight of 510.74 g/mol. Its IUPAC name is 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID10346261
Molecular FormulaC27H46O7Si
Molecular Weight510.74 g/mol
Exact Mass510.30
IUPAC Name4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCC(C)OC1=C(OC(C)C)C(O)(C2=C[C@H](C)O[C@H]3CC(O[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]23)C1=O
InChIInChI=1S/C27H46O7Si/c1-14(2)30-24-25(28)27(29,26(24)31-15(3)4)20-12-19(11)32-21-13-22(33-23(20)21)34-35(16(5)6,17(7)8)18(9)10/h12,14-19,21-23,29H,13H2,1-11H3/t19-,21-,22?,23-,27?/m0/s1
InChIKeyYRMMAQOXKHXVRJ-YVLGLPBASA-N
XLogP5.38
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.74
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 10346261) is 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CC(C)OC1=C(OC(C)C)C(O)(C2=C[C@H](C)O[C@H]3CC(O[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]23)C1=O.
What is the InChIKey of 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is YRMMAQOXKHXVRJ-YVLGLPBASA-N. The full InChI is InChI=1S/C27H46O7Si/c1-14(2)30-24-25(28)27(29,26(24)31-15(3)4)20-12-19(11)32-21-13-22(33-23(20)21)34-35(16(5)6,17(7)8)18(9)10/h12,14-19,21-23,29H,13H2,1-11H3/t19-,21-,22?,23-,27?/m0/s1.
What are the key properties of 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 510.74 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5S,7aS)-5-methyl-2-tri(propan-2-yl)silyloxy-3,3a,5,7a-tetrahydro-2H-furo[3,2-b]pyran-7-yl]-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 10346261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).