(1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione

C22H26O9 — CID 163061662

IUPAC(1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione
SMILESCCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@@H](O)[C@H](CO)O1)=CC3=O
InChIInChI=1S/C22H26O9/c1-3-4-15-17-10(7-22(2,28)31-15)5-11-13(24)6-12(19(26)18(11)20(17)27)21-29-9-14(25)16(8-23)30-21/h5-6,14-16,21,23,25,27-28H,3-4,7-9H2,1-2H3/t14-,15+,16+,21-,22+/m1/s1
InChIKeyAIECNKXPJPEPNW-IIHSPVSZSA-N
MW434.44 g/mol
LogP0.91
Rot. Bonds4

About (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione

(1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione (PubChem CID 163061662) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione.

Molecular Properties

Compound Name(1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione
PubChem CID163061662
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Name(1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione
SMILESCCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@@H](O)[C@H](CO)O1)=CC3=O
InChIInChI=1S/C22H26O9/c1-3-4-15-17-10(7-22(2,28)31-15)5-11-13(24)6-12(19(26)18(11)20(17)27)21-29-9-14(25)16(8-23)30-21/h5-6,14-16,21,23,25,27-28H,3-4,7-9H2,1-2H3/t14-,15+,16+,21-,22+/m1/s1
InChIKeyAIECNKXPJPEPNW-IIHSPVSZSA-N
XLogP0.91
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione?
The IUPAC name of (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione (CID 163061662) is (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione.
What is the SMILES notation for (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione?
The canonical SMILES for (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione is CCC[C@@H]1O[C@](C)(O)Cc2cc3c(c(O)c21)C(=O)C([C@@H]1OC[C@@H](O)[C@H](CO)O1)=CC3=O.
What is the InChIKey of (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione?
The InChIKey is AIECNKXPJPEPNW-IIHSPVSZSA-N. The full InChI is InChI=1S/C22H26O9/c1-3-4-15-17-10(7-22(2,28)31-15)5-11-13(24)6-12(19(26)18(11)20(17)27)21-29-9-14(25)16(8-23)30-21/h5-6,14-16,21,23,25,27-28H,3-4,7-9H2,1-2H3/t14-,15+,16+,21-,22+/m1/s1.
What are the key properties of (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione?
(1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione has a molecular weight of 434.44 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3,10-dihydroxy-8-[(2R,4S,5R)-5-hydroxy-4-(hydroxymethyl)-1,3-dioxan-2-yl]-3-methyl-1-propyl-1,4-dihydrobenzo[g]isochromene-6,9-dione is sourced from PubChem (CID 163061662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).