(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one

C26H50O6Si — CID 159922925

IUPAC(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
SMILESCOC(CCCC[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)CC2=O)OC
InChIInChI=1S/C26H50O6Si/c1-17(2)33(18(3)4,19(5)6)31-23-20(7)16-21(27)26(24(23)30-25(8,9)32-26)15-13-12-14-22(28-10)29-11/h17-20,22-24H,12-16H2,1-11H3/t20?,23-,24+,26-/m0/s1
InChIKeySWENAIUYJOKBHK-WDZJDJOOSA-N
MW486.77 g/mol
LogP6.23
Rot. Bonds12

About (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one

(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one (PubChem CID 159922925) has the molecular formula C26H50O6Si and a molecular weight of 486.77 g/mol. Its IUPAC name is (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
PubChem CID159922925
Molecular FormulaC26H50O6Si
Molecular Weight486.77 g/mol
Exact Mass486.34
IUPAC Name(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one
SMILESCOC(CCCC[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)CC2=O)OC
InChIInChI=1S/C26H50O6Si/c1-17(2)33(18(3)4,19(5)6)31-23-20(7)16-21(27)26(24(23)30-25(8,9)32-26)15-13-12-14-22(28-10)29-11/h17-20,22-24H,12-16H2,1-11H3/t20?,23-,24+,26-/m0/s1
InChIKeySWENAIUYJOKBHK-WDZJDJOOSA-N
XLogP6.23
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one (CID 159922925) is (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one is COC(CCCC[C@@]12OC(C)(C)O[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)CC2=O)OC.
What is the InChIKey of (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one?
The InChIKey is SWENAIUYJOKBHK-WDZJDJOOSA-N. The full InChI is InChI=1S/C26H50O6Si/c1-17(2)33(18(3)4,19(5)6)31-23-20(7)16-21(27)26(24(23)30-25(8,9)32-26)15-13-12-14-22(28-10)29-11/h17-20,22-24H,12-16H2,1-11H3/t20?,23-,24+,26-/m0/s1.
What are the key properties of (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one?
(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one has a molecular weight of 486.77 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2,6-trimethyl-7-tri(propan-2-yl)silyloxy-5,6,7,7a-tetrahydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 159922925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).