(1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

C16H24O10 — CID 44566558

IUPAC(1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESC[C@]1(O)C[C@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C16H24O10/c1-16(23)2-7(19)9-6(3-17)5-24-14(10(9)16)26-15-13(22)12(21)11(20)8(4-18)25-15/h3,5,7-15,18-23H,2,4H2,1H3/t7-,8+,9-,10+,11+,12-,13+,14-,15-,16-/m0/s1
InChIKeyUCBVASFDLSVHRZ-DAIZHLOMSA-N
MW376.36 g/mol
LogP-3.01
Rot. Bonds4

About (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

(1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (PubChem CID 44566558) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
PubChem CID44566558
Molecular FormulaC16H24O10
Molecular Weight376.36 g/mol
Exact Mass376.14
IUPAC Name(1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESC[C@]1(O)C[C@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21
InChIInChI=1S/C16H24O10/c1-16(23)2-7(19)9-6(3-17)5-24-14(10(9)16)26-15-13(22)12(21)11(20)8(4-18)25-15/h3,5,7-15,18-23H,2,4H2,1H3/t7-,8+,9-,10+,11+,12-,13+,14-,15-,16-/m0/s1
InChIKeyUCBVASFDLSVHRZ-DAIZHLOMSA-N
XLogP-3.01
TPSA166.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 5-3.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde with MolForge

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Related Compounds

(-)-Loganin
CID 87691
Loganic Acid
CID 89640
Methyl (1S,4As,6S,7R,7As)-6-Hydroxy-7-Methyl-1-(3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxy-1,4A,5,6,7,7A-Hexahydrocyclopenta(C)Pyran-4-Carboxylate
CID 354446
Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, methyl ester, (1S,4aS,7S,7aR)-
CID 440906
7-Methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 4490284
Lamiide
CID 443327
Shanzhiside Methyl Ester
CID 13892722
Lamalbid
CID 21637592
Shanzhiside
CID 11948668
Loganate
CID 5460138
Deoxyloganic acid
CID 443322
11-Methylforsythide
CID 23928114

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (CID 44566558) is (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is C[C@]1(O)C[C@H](O)[C@@H]2C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21.
What is the InChIKey of (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is UCBVASFDLSVHRZ-DAIZHLOMSA-N. The full InChI is InChI=1S/C16H24O10/c1-16(23)2-7(19)9-6(3-17)5-24-14(10(9)16)26-15-13(22)12(21)11(20)8(4-18)25-15/h3,5,7-15,18-23H,2,4H2,1H3/t7-,8+,9-,10+,11+,12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
(1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 376.36 g/mol, XLogP of -3.01, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 44566558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).