(2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one

C13H18O4 — CID 71816805

IUPAC(2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC(=O)[C@@H]2C[C@@H](O)[C@@H](/C=C/C)O[C@@H]12
InChIInChI=1S/C13H18O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-6,8-12,14H,7H2,1-2H3/b5-3+,6-4+/t8-,9-,10-,11+,12-/m1/s1
InChIKeyHYIOVPCFUNFYCR-AMEDQPCTSA-N
MW238.28 g/mol
LogP1.20
Rot. Bonds2

About (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one

(2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one (PubChem CID 71816805) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one.

Molecular Properties

Compound Name(2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
PubChem CID71816805
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
SMILESC/C=C/[C@@H]1OC(=O)[C@@H]2C[C@@H](O)[C@@H](/C=C/C)O[C@@H]12
InChIInChI=1S/C13H18O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-6,8-12,14H,7H2,1-2H3/b5-3+,6-4+/t8-,9-,10-,11+,12-/m1/s1
InChIKeyHYIOVPCFUNFYCR-AMEDQPCTSA-N
XLogP1.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
The IUPAC name of (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one (CID 71816805) is (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one.
What is the SMILES notation for (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
The canonical SMILES for (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one is C/C=C/[C@@H]1OC(=O)[C@@H]2C[C@@H](O)[C@@H](/C=C/C)O[C@@H]12.
What is the InChIKey of (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
The InChIKey is HYIOVPCFUNFYCR-AMEDQPCTSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-5-10-9(14)7-8-12(16-10)11(6-4-2)17-13(8)15/h3-6,8-12,14H,7H2,1-2H3/b5-3+,6-4+/t8-,9-,10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one?
(2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one has a molecular weight of 238.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4aR,7S,7aR)-3-hydroxy-2,7-bis[(E)-prop-1-enyl]-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one is sourced from PubChem (CID 71816805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).