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

C25H46O6Si — CID 140808410

IUPAC(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-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=CC2=O)OC
InChIInChI=1S/C25H46O6Si/c1-17(2)32(18(3)4,19(5)6)30-20-14-15-21(26)25(23(20)29-24(7,8)31-25)16-12-11-13-22(27-9)28-10/h14-15,17-20,22-23H,11-13,16H2,1-10H3/t20-,23+,25-/m0/s1
InChIKeyLCJDNRDQMVBMBJ-ZWSUVBHBSA-N
MW470.72 g/mol
LogP5.76
Rot. Bonds12

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

(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (PubChem CID 140808410) has the molecular formula C25H46O6Si and a molecular weight of 470.72 g/mol. Its IUPAC name is (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
PubChem CID140808410
Molecular FormulaC25H46O6Si
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Name(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-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=CC2=O)OC
InChIInChI=1S/C25H46O6Si/c1-17(2)32(18(3)4,19(5)6)30-20-14-15-21(26)25(23(20)29-24(7,8)31-25)16-12-11-13-22(27-9)28-10/h14-15,17-20,22-23H,11-13,16H2,1-10H3/t20-,23+,25-/m0/s1
InChIKeyLCJDNRDQMVBMBJ-ZWSUVBHBSA-N
XLogP5.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 55.76
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-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The IUPAC name of (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (CID 140808410) is (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The canonical SMILES for (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-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=CC2=O)OC.
What is the InChIKey of (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The InChIKey is LCJDNRDQMVBMBJ-ZWSUVBHBSA-N. The full InChI is InChI=1S/C25H46O6Si/c1-17(2)32(18(3)4,19(5)6)30-20-14-15-21(26)25(23(20)29-24(7,8)31-25)16-12-11-13-22(27-9)28-10/h14-15,17-20,22-23H,11-13,16H2,1-10H3/t20-,23+,25-/m0/s1.
What are the key properties of (3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
(3aR,7S,7aR)-3a-(5,5-dimethoxypentyl)-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one has a molecular weight of 470.72 g/mol, XLogP of 5.76, 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-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 140808410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).