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

C16H24O10 — CID 163099254

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

(1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (PubChem CID 163099254) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

• Compound Name: (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
• PubChem CID: 163099254
• Molecular Formula: C16H24O10
• Molecular Weight: 376.36 g/mol
• Exact Mass: 376.14
• IUPAC Name: (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
• SMILES: C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)OC=C(C=O)[C@@]2(O)C[C@@H]1O
• InChI: InChI=1S/C16H24O10/c1-6-8(19)2-16(23)7(3-17)5-24-14(10(6)16)26-15-13(22)12(21)11(20)9(4-18)25-15/h3,5-6,8-15,18-23H,2,4H2,1H3/t6-,8-,9-,10-,11-,12-,13-,14-,15-,16-/m0/s1
• InChIKey: FGGWCLCZRVUDMA-WHNBKFRISA-N
• XLogP: -3.01
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.36
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?

The IUPAC name of (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (CID 163099254) is (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

What is the SMILES notation for (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?

The canonical SMILES for (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)OC=C(C=O)[C@@]2(O)C[C@@H]1O.

What is the InChIKey of (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?

The InChIKey is FGGWCLCZRVUDMA-WHNBKFRISA-N. The full InChI is InChI=1S/C16H24O10/c1-6-8(19)2-16(23)7(3-17)5-24-14(10(6)16)26-15-13(22)12(21)11(20)9(4-18)25-15/h3,5-6,8-15,18-23H,2,4H2,1H3/t6-,8-,9-,10-,11-,12-,13-,14-,15-,16-/m0/s1.

What are the key properties of (1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?

(1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-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,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 163099254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).