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-dimethoxycyclobut-2-en-1-one

C23H38O7Si — CID 10253458

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-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)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/C23H38O7Si/c1-12(2)31(13(3)4,14(5)6)30-18-11-17-19(29-18)16(10-15(7)28-17)23(25)21(24)20(26-8)22(23)27-9/h10,12-15,17-19,25H,11H2,1-9H3/t15-,17-,18?,19-,23?/m0/s1
InChIKeyZWBGFZSDMVLORL-AFTVTKRVSA-N
MW454.64 g/mol
LogP3.83
Rot. Bonds8

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-dimethoxycyclobut-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-dimethoxycyclobut-2-en-1-one (PubChem CID 10253458) has the molecular formula C23H38O7Si and a molecular weight of 454.64 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-dimethoxycyclobut-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-dimethoxycyclobut-2-en-1-one
PubChem CID10253458
Molecular FormulaC23H38O7Si
Molecular Weight454.64 g/mol
Exact Mass454.24
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-dimethoxycyclobut-2-en-1-one
SMILESCOC1=C(OC)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/C23H38O7Si/c1-12(2)31(13(3)4,14(5)6)30-18-11-17-19(29-18)16(10-15(7)28-17)23(25)21(24)20(26-8)22(23)27-9/h10,12-15,17-19,25H,11H2,1-9H3/t15-,17-,18?,19-,23?/m0/s1
InChIKeyZWBGFZSDMVLORL-AFTVTKRVSA-N
XLogP3.83
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 53.83
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-dimethoxycyclobut-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-dimethoxycyclobut-2-en-1-one (CID 10253458) 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-dimethoxycyclobut-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-dimethoxycyclobut-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-dimethoxycyclobut-2-en-1-one is COC1=C(OC)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-dimethoxycyclobut-2-en-1-one?
The InChIKey is ZWBGFZSDMVLORL-AFTVTKRVSA-N. The full InChI is InChI=1S/C23H38O7Si/c1-12(2)31(13(3)4,14(5)6)30-18-11-17-19(29-18)16(10-15(7)28-17)23(25)21(24)20(26-8)22(23)27-9/h10,12-15,17-19,25H,11H2,1-9H3/t15-,17-,18?,19-,23?/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-dimethoxycyclobut-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-dimethoxycyclobut-2-en-1-one has a molecular weight of 454.64 g/mol, XLogP of 3.83, 8 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-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 10253458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).