(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione

C13H18O5 — CID 11594039

IUPAC(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCOCC1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](COC)C1=O
InChIInChI=1S/C13H18O5/c1-13-4-8(5-16-2)12(15)9(6-17-3)11(13)10(14)7-18-13/h4,9,11H,5-7H2,1-3H3/t9-,11+,13+/m0/s1
InChIKeyKHJPFLSTAJPKPA-UFGOTCBOSA-N
MW254.28 g/mol
LogP0.38
Rot. Bonds4

About (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione

(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione (PubChem CID 11594039) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
PubChem CID11594039
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione
SMILESCOCC1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](COC)C1=O
InChIInChI=1S/C13H18O5/c1-13-4-8(5-16-2)12(15)9(6-17-3)11(13)10(14)7-18-13/h4,9,11H,5-7H2,1-3H3/t9-,11+,13+/m0/s1
InChIKeyKHJPFLSTAJPKPA-UFGOTCBOSA-N
XLogP0.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The IUPAC name of (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione (CID 11594039) is (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione.
What is the SMILES notation for (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The canonical SMILES for (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione is COCC1=C[C@@]2(C)OCC(=O)[C@H]2[C@H](COC)C1=O.
What is the InChIKey of (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
The InChIKey is KHJPFLSTAJPKPA-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H18O5/c1-13-4-8(5-16-2)12(15)9(6-17-3)11(13)10(14)7-18-13/h4,9,11H,5-7H2,1-3H3/t9-,11+,13+/m0/s1.
What are the key properties of (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione?
(3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione has a molecular weight of 254.28 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-4,6-bis(methoxymethyl)-7a-methyl-3a,4-dihydro-1-benzofuran-3,5-dione is sourced from PubChem (CID 11594039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).