(2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione

C22H28O5 — CID 97045381

IUPAC(2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione
SMILESCCC[C@@H]1CC(=O)Oc2c(CC=C(C)C)c(O)c3c(c21)O[C@@H](C)[C@H](C)C3=O
InChIInChI=1S/C22H28O5/c1-6-7-14-10-16(23)27-21-15(9-8-11(2)3)20(25)18-19(24)12(4)13(5)26-22(18)17(14)21/h8,12-14,25H,6-7,9-10H2,1-5H3/t12-,13-,14+/m0/s1
InChIKeyNLJGDOQXTXBYON-MELADBBJSA-N
MW372.46 g/mol
LogP4.69
Rot. Bonds4

About (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione

(2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97045381) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97045381
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione
SMILESCCC[C@@H]1CC(=O)Oc2c(CC=C(C)C)c(O)c3c(c21)O[C@@H](C)[C@H](C)C3=O
InChIInChI=1S/C22H28O5/c1-6-7-14-10-16(23)27-21-15(9-8-11(2)3)20(25)18-19(24)12(4)13(5)26-22(18)17(14)21/h8,12-14,25H,6-7,9-10H2,1-5H3/t12-,13-,14+/m0/s1
InChIKeyNLJGDOQXTXBYON-MELADBBJSA-N
XLogP4.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione (CID 97045381) is (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione is CCC[C@@H]1CC(=O)Oc2c(CC=C(C)C)c(O)c3c(c21)O[C@@H](C)[C@H](C)C3=O.
What is the InChIKey of (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is NLJGDOQXTXBYON-MELADBBJSA-N. The full InChI is InChI=1S/C22H28O5/c1-6-7-14-10-16(23)27-21-15(9-8-11(2)3)20(25)18-19(24)12(4)13(5)26-22(18)17(14)21/h8,12-14,25H,6-7,9-10H2,1-5H3/t12-,13-,14+/m0/s1.
What are the key properties of (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione?
(2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 372.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,10R)-5-hydroxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-10-propyl-2,3,9,10-tetrahydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97045381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).