(2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol

C13H22O5 — CID 14558246

IUPAC(2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol
SMILESC/C=C/[C@@H](O)C[C@H]1O[C@H]2C[C@H](OC)O[C@H]2C[C@H]1O
InChIInChI=1S/C13H22O5/c1-3-4-8(14)5-10-9(15)6-11-12(17-10)7-13(16-2)18-11/h3-4,8-15H,5-7H2,1-2H3/b4-3+/t8-,9-,10-,11+,12+,13-/m1/s1
InChIKeyVWPUQUQRTUMRBL-DRTUEGJOSA-N
MW258.31 g/mol
LogP0.59
Rot. Bonds4

About (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol

(2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol (PubChem CID 14558246) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol.

Molecular Properties

Compound Name(2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol
PubChem CID14558246
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol
SMILESC/C=C/[C@@H](O)C[C@H]1O[C@H]2C[C@H](OC)O[C@H]2C[C@H]1O
InChIInChI=1S/C13H22O5/c1-3-4-8(14)5-10-9(15)6-11-12(17-10)7-13(16-2)18-11/h3-4,8-15H,5-7H2,1-2H3/b4-3+/t8-,9-,10-,11+,12+,13-/m1/s1
InChIKeyVWPUQUQRTUMRBL-DRTUEGJOSA-N
XLogP0.59
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol with MolForge

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Related Compounds

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CID 11558486
(Z,1R,5R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]heptadec-3-ene-1,5-diol
CID 101750132
(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 139125704
Nonyl-2,3-didesoxy-alpha-D-erythrohex-2-enopyranoside
CID 559819
2,2-Dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185484
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CID 54200969
2-(hydroxymethyl)-6-[(E,3S)-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol
CID 117811305
(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol
CID 121291281
(6Z)-3a,4,5,8,9,9a-hexahydrocycloocta[d][1,3]dioxole-5,8-diol
CID 121291286
(3S,5R)-4-[[(3R)-3-hydroxy-2-methyl-3,6-dihydro-2H-pyran-6-yl]oxy]-2,6-dimethyloxane-3,5-diol
CID 121430412

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol?
The IUPAC name of (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol (CID 14558246) is (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol.
What is the SMILES notation for (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol?
The canonical SMILES for (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol is C/C=C/[C@@H](O)C[C@H]1O[C@H]2C[C@H](OC)O[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol?
The InChIKey is VWPUQUQRTUMRBL-DRTUEGJOSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-4-8(14)5-10-9(15)6-11-12(17-10)7-13(16-2)18-11/h3-4,8-15H,5-7H2,1-2H3/b4-3+/t8-,9-,10-,11+,12+,13-/m1/s1.
What are the key properties of (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol?
(2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol has a molecular weight of 258.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5R,6R,7aS)-5-[(E,2S)-2-hydroxypent-3-enyl]-2-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-6-ol is sourced from PubChem (CID 14558246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).