(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol

C19H32O6 — CID 130385733

IUPAC(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
SMILESCOC(CCCCC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O)C=C[C@H]2O)OC
InChIInChI=1S/C19H32O6/c1-18(2)24-17-14(20)11-12-15(21)19(17,25-18)13-9-7-5-6-8-10-16(22-3)23-4/h9,11-17,20-21H,5-8,10H2,1-4H3/b13-9-/t14-,15+,17+,19-/m0/s1
InChIKeyCDURBXKHJOMWTA-LYPSLYNISA-N
MW356.46 g/mol
LogP2.29
Rot. Bonds9

About (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol

(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol (PubChem CID 130385733) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
PubChem CID130385733
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
SMILESCOC(CCCCC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O)C=C[C@H]2O)OC
InChIInChI=1S/C19H32O6/c1-18(2)24-17-14(20)11-12-15(21)19(17,25-18)13-9-7-5-6-8-10-16(22-3)23-4/h9,11-17,20-21H,5-8,10H2,1-4H3/b13-9-/t14-,15+,17+,19-/m0/s1
InChIKeyCDURBXKHJOMWTA-LYPSLYNISA-N
XLogP2.29
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol?
The IUPAC name of (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol (CID 130385733) is (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol.
What is the SMILES notation for (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol?
The canonical SMILES for (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol is COC(CCCCC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O)C=C[C@H]2O)OC.
What is the InChIKey of (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol?
The InChIKey is CDURBXKHJOMWTA-LYPSLYNISA-N. The full InChI is InChI=1S/C19H32O6/c1-18(2)24-17-14(20)11-12-15(21)19(17,25-18)13-9-7-5-6-8-10-16(22-3)23-4/h9,11-17,20-21H,5-8,10H2,1-4H3/b13-9-/t14-,15+,17+,19-/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol?
(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol has a molecular weight of 356.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol is sourced from PubChem (CID 130385733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).