(3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one

C22H28O10 — CID 139192104

IUPAC(3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one
SMILESC[C@@]12COCC1=C1COC(=O)[C@]1(O)[C@@H](O)C2.C[C@]12COCC1=C1COC(=O)[C@@]1(O)[C@H](O)C2
InChIInChI=1S/2C11H14O5/c2*1-10-2-8(12)11(14)7(4-16-9(11)13)6(10)3-15-5-10/h2*8,12,14H,2-5H2,1H3/t2*8-,10+,11+/m10/s1
InChIKeyQKQCZUYWJILDMF-ALNGJSEESA-N
MW452.46 g/mol
LogP-1.26
Rot. Bonds

About (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one

(3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one (PubChem CID 139192104) has the molecular formula C22H28O10 and a molecular weight of 452.46 g/mol. Its IUPAC name is (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one
PubChem CID139192104
Molecular FormulaC22H28O10
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name(3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one
SMILESC[C@@]12COCC1=C1COC(=O)[C@]1(O)[C@@H](O)C2.C[C@]12COCC1=C1COC(=O)[C@@]1(O)[C@H](O)C2
InChIInChI=1S/2C11H14O5/c2*1-10-2-8(12)11(14)7(4-16-9(11)13)6(10)3-15-5-10/h2*8,12,14H,2-5H2,1H3/t2*8-,10+,11+/m10/s1
InChIKeyQKQCZUYWJILDMF-ALNGJSEESA-N
XLogP-1.26
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one?
The IUPAC name of (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one (CID 139192104) is (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one.
What is the SMILES notation for (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one?
The canonical SMILES for (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one is C[C@@]12COCC1=C1COC(=O)[C@]1(O)[C@@H](O)C2.C[C@]12COCC1=C1COC(=O)[C@@]1(O)[C@H](O)C2.
What is the InChIKey of (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one?
The InChIKey is QKQCZUYWJILDMF-ALNGJSEESA-N. The full InChI is InChI=1S/2C11H14O5/c2*1-10-2-8(12)11(14)7(4-16-9(11)13)6(10)3-15-5-10/h2*8,12,14H,2-5H2,1H3/t2*8-,10+,11+/m10/s1.
What are the key properties of (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one?
(3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one has a molecular weight of 452.46 g/mol, XLogP of -1.26, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5aR)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one;(3aR,4S,5aS)-3a,4-dihydroxy-5a-methyl-4,5,6,8-tetrahydro-1H-furo[3,4-e][2]benzofuran-3-one is sourced from PubChem (CID 139192104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).