(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

C21H32O9 — CID 165063462

IUPAC(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2C3OC(=O)[C@@H](C)C3(O)CC[C@@]2(C)CC[C@H]1O[C@H]1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H32O9/c1-9-11(28-19-16(25)15(24)14(23)12(8-22)29-19)4-5-20(3)6-7-21(27)10(2)18(26)30-17(21)13(9)20/h10-12,14-17,19,22-25,27H,4-8H2,1-3H3/t10-,11-,12?,14?,15?,16?,17?,19+,20-,21?/m1/s1
InChIKeyXJIHHYMEBKDQFZ-TUUBHURBSA-N
MW428.48 g/mol
LogP-0.63
Rot. Bonds3

About (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one

(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 165063462) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID165063462
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2C3OC(=O)[C@@H](C)C3(O)CC[C@@]2(C)CC[C@H]1O[C@H]1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C21H32O9/c1-9-11(28-19-16(25)15(24)14(23)12(8-22)29-19)4-5-20(3)6-7-21(27)10(2)18(26)30-17(21)13(9)20/h10-12,14-17,19,22-25,27H,4-8H2,1-3H3/t10-,11-,12?,14?,15?,16?,17?,19+,20-,21?/m1/s1
InChIKeyXJIHHYMEBKDQFZ-TUUBHURBSA-N
XLogP-0.63
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Related Compounds

3a-hydroxy-3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 14733721
(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 124853382
(3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 138394739
2-[4a-methyl-8-methylidene-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 162899769
(3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936726
(3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936725
(5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 5460047
(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
(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
(1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 162830837
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139

Frequently Asked Questions

What is the IUPAC name of (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 165063462) is (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2C3OC(=O)[C@@H](C)C3(O)CC[C@@]2(C)CC[C@H]1O[C@H]1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is XJIHHYMEBKDQFZ-TUUBHURBSA-N. The full InChI is InChI=1S/C21H32O9/c1-9-11(28-19-16(25)15(24)14(23)12(8-22)29-19)4-5-20(3)6-7-21(27)10(2)18(26)30-17(21)13(9)20/h10-12,14-17,19,22-25,27H,4-8H2,1-3H3/t10-,11-,12?,14?,15?,16?,17?,19+,20-,21?/m1/s1.
What are the key properties of (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 428.48 g/mol, XLogP of -0.63, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 165063462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).