(3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one

C21H30O9 — CID 162932721

IUPAC(3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@H]2[C@@H]1C[C@@H](O)[C@@]1(C)C=CC=C(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]21
InChIInChI=1S/C21H30O9/c1-9-11-6-13(23)21(2)5-3-4-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h3-5,9,11-18,20,22-26H,6-8H2,1-2H3/t9-,11-,12+,13-,14-,15+,16-,17+,18+,20+,21-/m1/s1
InChIKeyVDUIJQOWHIYMFS-GYQKNHSASA-N
MW426.46 g/mol
LogP-1.14
Rot. Bonds4

About (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one

(3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one (PubChem CID 162932721) has the molecular formula C21H30O9 and a molecular weight of 426.46 g/mol. Its IUPAC name is (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
PubChem CID162932721
Molecular FormulaC21H30O9
Molecular Weight426.46 g/mol
Exact Mass426.19
IUPAC Name(3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@H]2[C@@H]1C[C@@H](O)[C@@]1(C)C=CC=C(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]21
InChIInChI=1S/C21H30O9/c1-9-11-6-13(23)21(2)5-3-4-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h3-5,9,11-18,20,22-26H,6-8H2,1-2H3/t9-,11-,12+,13-,14-,15+,16-,17+,18+,20+,21-/m1/s1
InChIKeyVDUIJQOWHIYMFS-GYQKNHSASA-N
XLogP-1.14
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one with MolForge

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Related Compounds

6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163070538
(3S,3aS,6S,6aS,9aR,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,7-dione
CID 10646086
(3S,3aS,5R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 102476815
(3R,4S,5S,6R)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68982615
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
(1S,3aS,5S,5aS,9aR)-1,5-dimethyl-8-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione
CID 162957141
(1R,3S,6R,7E,13R,15S,18R,19E,21E,27R,29R,32R,33E,39R,41R,44R,45E,47E)-9,23,35,49-tetrahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,44,48-decamethyl-16,42-bis[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,9,16,19,21,23,30,33,35,42,45,47,49-tetradecaene-11,25,37,51,53,54,55,56-octone
CID 163056208
(3aR,4S,9aR,9bR)-4-hydroxy-6-methyl-3-methylidene-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11796574
8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
CID 25263061
(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-3,6-dimethyl-7-[(E)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
CID 124868662
(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one (CID 162932721) is (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one is C[C@H]1C(=O)O[C@H]2[C@@H]1C[C@@H](O)[C@@]1(C)C=CC=C(CO[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]21.
What is the InChIKey of (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is VDUIJQOWHIYMFS-GYQKNHSASA-N. The full InChI is InChI=1S/C21H30O9/c1-9-11-6-13(23)21(2)5-3-4-10(14(21)18(11)30-19(9)27)8-28-20-17(26)16(25)15(24)12(7-22)29-20/h3-5,9,11-18,20,22-26H,6-8H2,1-2H3/t9-,11-,12+,13-,14-,15+,16-,17+,18+,20+,21-/m1/s1.
What are the key properties of (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
(3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 426.46 g/mol, XLogP of -1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,5aS,9aS,9bS)-5-hydroxy-3,5a-dimethyl-9-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 162932721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).