(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one

C28H50O6Si — CID 140808402

IUPAC(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESCOC(CCCCC/C=C\[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/C28H50O6Si/c1-20(2)35(21(3)4,22(5)6)33-23-17-18-24(29)28(26(23)32-27(7,8)34-28)19-15-13-11-12-14-16-25(30-9)31-10/h15,17-23,25-26H,11-14,16H2,1-10H3/b19-15-/t23-,26+,28-/m0/s1
InChIKeyKFQOWKYAFNCHDT-WEOPJQABSA-N
MW510.79 g/mol
LogP6.70
Rot. Bonds14

About (3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one

(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (PubChem CID 140808402) has the molecular formula C28H50O6Si and a molecular weight of 510.79 g/mol. Its IUPAC name is (3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-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-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
PubChem CID140808402
Molecular FormulaC28H50O6Si
Molecular Weight510.79 g/mol
Exact Mass510.34
IUPAC Name(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one
SMILESCOC(CCCCC/C=C\[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/C28H50O6Si/c1-20(2)35(21(3)4,22(5)6)33-23-17-18-24(29)28(26(23)32-27(7,8)34-28)19-15-13-11-12-14-16-25(30-9)31-10/h15,17-23,25-26H,11-14,16H2,1-10H3/b19-15-/t23-,26+,28-/m0/s1
InChIKeyKFQOWKYAFNCHDT-WEOPJQABSA-N
XLogP6.70
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 56.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-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-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one (CID 140808402) is (3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-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-[(Z)-8,8-dimethoxyoct-1-enyl]-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-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one is COC(CCCCC/C=C\[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-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
The InChIKey is KFQOWKYAFNCHDT-WEOPJQABSA-N. The full InChI is InChI=1S/C28H50O6Si/c1-20(2)35(21(3)4,22(5)6)33-23-17-18-24(29)28(26(23)32-27(7,8)34-28)19-15-13-11-12-14-16-25(30-9)31-10/h15,17-23,25-26H,11-14,16H2,1-10H3/b19-15-/t23-,26+,28-/m0/s1.
What are the key properties of (3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one?
(3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one has a molecular weight of 510.79 g/mol, XLogP of 6.70, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7S,7aR)-3a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-7-tri(propan-2-yl)silyloxy-7,7a-dihydro-1,3-benzodioxol-4-one is sourced from PubChem (CID 140808402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).