(3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol

C16H26O6 — CID 130399520

IUPAC(3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
SMILESCOC(CC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O)C=C[C@H]2O)OC
InChIInChI=1S/C16H26O6/c1-15(2)21-14-11(17)8-9-12(18)16(14,22-15)10-6-5-7-13(19-3)20-4/h6,8-14,17-18H,5,7H2,1-4H3/b10-6-/t11-,12+,14+,16-/m0/s1
InChIKeyMXPAIOYAUKUIEJ-CTBWUZJCSA-N
MW314.38 g/mol
LogP1.12
Rot. Bonds6

About (3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol

(3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol (PubChem CID 130399520) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-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)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
PubChem CID130399520
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
SMILESCOC(CC/C=C\[C@@]12OC(C)(C)O[C@@H]1[C@@H](O)C=C[C@H]2O)OC
InChIInChI=1S/C16H26O6/c1-15(2)21-14-11(17)8-9-12(18)16(14,22-15)10-6-5-7-13(19-3)20-4/h6,8-14,17-18H,5,7H2,1-4H3/b10-6-/t11-,12+,14+,16-/m0/s1
InChIKeyMXPAIOYAUKUIEJ-CTBWUZJCSA-N
XLogP1.12
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-5,5-dimethoxypent-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)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol (CID 130399520) is (3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-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)-5,5-dimethoxypent-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)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol is COC(CC/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)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol?
The InChIKey is MXPAIOYAUKUIEJ-CTBWUZJCSA-N. The full InChI is InChI=1S/C16H26O6/c1-15(2)21-14-11(17)8-9-12(18)16(14,22-15)10-6-5-7-13(19-3)20-4/h6,8-14,17-18H,5,7H2,1-4H3/b10-6-/t11-,12+,14+,16-/m0/s1.
What are the key properties of (3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol?
(3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol has a molecular weight of 314.38 g/mol, XLogP of 1.12, 6 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)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol is sourced from PubChem (CID 130399520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).