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

C11H14O6 — CID 156581223

IUPAC(3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C11H14O6/c1-2-3-5-6(4-12)7(13)8(14)10-9(5)16-11(15)17-10/h2-3,7-10,12-14H,4H2,1H3/b3-2+/t7-,8-,9-,10+/m1/s1
InChIKeyRAGJIXNTSUDXOF-UPPVYHDHSA-N
MW242.23 g/mol
LogP-0.51
Rot. Bonds2

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

(3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (PubChem CID 156581223) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
PubChem CID156581223
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
SMILESC/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C11H14O6/c1-2-3-5-6(4-12)7(13)8(14)10-9(5)16-11(15)17-10/h2-3,7-10,12-14H,4H2,1H3/b3-2+/t7-,8-,9-,10+/m1/s1
InChIKeyRAGJIXNTSUDXOF-UPPVYHDHSA-N
XLogP-0.51
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

Phomoxin
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Phomoxin B
CID 11514916
Phomoxin C
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Cytosporin E
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7-Hept-1-enyl-4,5-dihydroxy-6-(hydroxymethyl)-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
CID 73030814
2-(Hydroxymethyl)-8-pent-2-enylidene-1,6-dioxaspiro[4.4]nonan-9-ol
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(3As,4r,5s,7ar)-4,5-dihydroxy-7-methyl-3a,4,5,7a-tetrahydrobenzo[1,3]dioxol-2-one
CID 91118729
(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
CID 100924817
Aspergillusol B
CID 139588572
Aureonitol A
CID 146682852
Aureonitol B
CID 146682853
(2S,5R,8Z,9R)-2-(hydroxymethyl)-8-[(E)-pent-2-enylidene]-1,6-dioxaspiro[4.4]nonan-9-ol
CID 162865440

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The IUPAC name of (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one (CID 156581223) is (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one.
What is the SMILES notation for (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The canonical SMILES for (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is C/C=C/C1=C(CO)[C@@H](O)[C@@H](O)[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
The InChIKey is RAGJIXNTSUDXOF-UPPVYHDHSA-N. The full InChI is InChI=1S/C11H14O6/c1-2-3-5-6(4-12)7(13)8(14)10-9(5)16-11(15)17-10/h2-3,7-10,12-14H,4H2,1H3/b3-2+/t7-,8-,9-,10+/m1/s1.
What are the key properties of (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one?
(3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one has a molecular weight of 242.23 g/mol, XLogP of -0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7aR)-4,5-dihydroxy-6-(hydroxymethyl)-7-[(E)-prop-1-enyl]-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one is sourced from PubChem (CID 156581223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).