(3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde

C16H24O8 — CID 71454804

IUPAC(3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde
SMILESC[C@@H]1C[C@@H]2OC=C(C=O)[C@@H]2[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H24O8/c1-7-2-10-12(8(3-17)5-22-10)9(7)6-23-16-15(21)14(20)13(19)11(4-18)24-16/h3,5,7,9-16,18-21H,2,4,6H2,1H3/t7-,9-,10+,11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyVQZLIWRZAATHOG-IMDJIWFOSA-N
MW344.36 g/mol
LogP-1.44
Rot. Bonds5

About (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde

(3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde (PubChem CID 71454804) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde.

Molecular Properties

Compound Name(3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde
PubChem CID71454804
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde
SMILESC[C@@H]1C[C@@H]2OC=C(C=O)[C@@H]2[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H24O8/c1-7-2-10-12(8(3-17)5-22-10)9(7)6-23-16-15(21)14(20)13(19)11(4-18)24-16/h3,5,7,9-16,18-21H,2,4,6H2,1H3/t7-,9-,10+,11-,12-,13-,14+,15-,16-/m1/s1
InChIKeyVQZLIWRZAATHOG-IMDJIWFOSA-N
XLogP-1.44
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde with MolForge

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Related Compounds

3-(hydroxymethyl)-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921959
5,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 75072077
7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
CID 163077954
[(1S,4aS,6S,7R,7aS)-4-formyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] 3-phenylprop-2-enoate
CID 163042037
6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 72757252
2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484
1-[(2S,3R,5S)-5-ethyl-3-hydroxy-2-[[(3S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 68984547
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2S,3S)-3-hydroxyoxiran-2-yl]methoxy]oxane-3,4,5-triol
CID 171124876
(2R,3R,5R)-2-[[(3R,5R,6S)-3,4-dihydroxy-5,6-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58183858
(1R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 163094817
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde?
The IUPAC name of (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde (CID 71454804) is (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde.
What is the SMILES notation for (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde?
The canonical SMILES for (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde is C[C@@H]1C[C@@H]2OC=C(C=O)[C@@H]2[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde?
The InChIKey is VQZLIWRZAATHOG-IMDJIWFOSA-N. The full InChI is InChI=1S/C16H24O8/c1-7-2-10-12(8(3-17)5-22-10)9(7)6-23-16-15(21)14(20)13(19)11(4-18)24-16/h3,5,7,9-16,18-21H,2,4,6H2,1H3/t7-,9-,10+,11-,12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde?
(3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde has a molecular weight of 344.36 g/mol, XLogP of -1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde is sourced from PubChem (CID 71454804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).