(2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one

C11H16O5 — CID 164629124

IUPAC(2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1O[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@H]1O
InChIInChI=1S/C11H16O5/c1-3-4-8-7(12)5-11(14)9(16-8)6(2)15-10(11)13/h3-4,6-9,12,14H,5H2,1-2H3/b4-3+/t6-,7-,8+,9-,11+/m1/s1
InChIKeyCBMSFTQBYAMXDA-WPFRIAFBSA-N
MW228.24 g/mol
LogP-0.24
Rot. Bonds1

About (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one

(2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one (PubChem CID 164629124) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one
PubChem CID164629124
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1O[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@H]1O
InChIInChI=1S/C11H16O5/c1-3-4-8-7(12)5-11(14)9(16-8)6(2)15-10(11)13/h3-4,6-9,12,14H,5H2,1-2H3/b4-3+/t6-,7-,8+,9-,11+/m1/s1
InChIKeyCBMSFTQBYAMXDA-WPFRIAFBSA-N
XLogP-0.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one?
The IUPAC name of (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one (CID 164629124) is (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one.
What is the SMILES notation for (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one?
The canonical SMILES for (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one is C/C=C/[C@@H]1O[C@@H]2[C@@H](C)OC(=O)[C@]2(O)C[C@H]1O.
What is the InChIKey of (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one?
The InChIKey is CBMSFTQBYAMXDA-WPFRIAFBSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-4-8-7(12)5-11(14)9(16-8)6(2)15-10(11)13/h3-4,6-9,12,14H,5H2,1-2H3/b4-3+/t6-,7-,8+,9-,11+/m1/s1.
What are the key properties of (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one?
(2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one has a molecular weight of 228.24 g/mol, XLogP of -0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,7R,7aR)-3,4a-dihydroxy-7-methyl-2-[(E)-prop-1-enyl]-3,4,7,7a-tetrahydro-2H-furo[3,4-b]pyran-5-one is sourced from PubChem (CID 164629124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).