(3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one

C15H22O6 — CID 11616373

IUPAC(3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESCCCCC/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3/b7-6+/t11-,12+,13+,14-/m1/s1
InChIKeyZDKCZSBZBVIVCB-KWUVHTBZSA-N
MW298.34 g/mol
LogP1.05
Rot. Bonds6

About (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one

(3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (PubChem CID 11616373) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
PubChem CID11616373
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESCCCCC/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)O[C@@H]12
InChIInChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3/b7-6+/t11-,12+,13+,14-/m1/s1
InChIKeyZDKCZSBZBVIVCB-KWUVHTBZSA-N
XLogP1.05
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The IUPAC name of (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (CID 11616373) is (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.
What is the SMILES notation for (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The canonical SMILES for (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is CCCCC/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)O[C@@H]12.
What is the InChIKey of (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The InChIKey is ZDKCZSBZBVIVCB-KWUVHTBZSA-N. The full InChI is InChI=1S/C15H22O6/c1-2-3-4-5-6-7-9-10(8-16)11(17)12(18)14-13(9)20-15(19)21-14/h6-7,11-14,16-18H,2-5,8H2,1H3/b7-6+/t11-,12+,13+,14-/m1/s1.
What are the key properties of (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
(3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one has a molecular weight of 298.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-7-[(E)-hept-1-enyl]-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is sourced from PubChem (CID 11616373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).