(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one

C21H28O10 — CID 163097825

IUPAC(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESC[C@H]1C2=C(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H28O10/c1-9-11(23)3-5-21(2)13(9)17(19(27)31-18(21)10-4-6-28-8-10)30-20-16(26)15(25)14(24)12(7-22)29-20/h4,6,8-9,11-12,14-16,18,20,22-26H,3,5,7H2,1-2H3/t9-,11+,12+,14-,15+,16+,18+,20-,21-/m1/s1
InChIKeyLCTOSZCTPPDUGE-GHGRLREESA-N
MW440.45 g/mol
LogP-0.25
Rot. Bonds4

About (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one

(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one (PubChem CID 163097825) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one.

Molecular Properties

Compound Name(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
PubChem CID163097825
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
SMILESC[C@H]1C2=C(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H28O10/c1-9-11(23)3-5-21(2)13(9)17(19(27)31-18(21)10-4-6-28-8-10)30-20-16(26)15(25)14(24)12(7-22)29-20/h4,6,8-9,11-12,14-16,18,20,22-26H,3,5,7H2,1-2H3/t9-,11+,12+,14-,15+,16+,18+,20-,21-/m1/s1
InChIKeyLCTOSZCTPPDUGE-GHGRLREESA-N
XLogP-0.25
TPSA159.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 5-0.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one?
The IUPAC name of (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one (CID 163097825) is (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one.
What is the SMILES notation for (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one?
The canonical SMILES for (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one is C[C@H]1C2=C(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1O.
What is the InChIKey of (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one?
The InChIKey is LCTOSZCTPPDUGE-GHGRLREESA-N. The full InChI is InChI=1S/C21H28O10/c1-9-11(23)3-5-21(2)13(9)17(19(27)31-18(21)10-4-6-28-8-10)30-20-16(26)15(25)14(24)12(7-22)29-20/h4,6,8-9,11-12,14-16,18,20,22-26H,3,5,7H2,1-2H3/t9-,11+,12+,14-,15+,16+,18+,20-,21-/m1/s1.
What are the key properties of (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one?
(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one has a molecular weight of 440.45 g/mol, XLogP of -0.25, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one is sourced from PubChem (CID 163097825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).