(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

C21H30O8 — CID 101252065

IUPAC(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CC[C@H]2[C@@H]1[C@@H]1OC(=O)C(C)=C1CC[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,12-18,20,22-25H,5-8H2,1-3H3/t12-,13+,14+,15+,16-,17+,18+,20-,21-/m0/s1
InChIKeyWHKZFBZPPKMCMS-OLWLSHKLSA-N
MW410.46 g/mol
LogP0.18
Rot. Bonds3

About (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one

(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (PubChem CID 101252065) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
PubChem CID101252065
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
SMILESCC1=CC[C@H]2[C@@H]1[C@@H]1OC(=O)C(C)=C1CC[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,12-18,20,22-25H,5-8H2,1-3H3/t12-,13+,14+,15+,16-,17+,18+,20-,21-/m0/s1
InChIKeyWHKZFBZPPKMCMS-OLWLSHKLSA-N
XLogP0.18
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one with MolForge

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Related Compounds

(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 15939630
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 11546034
(2S,3R)-2,3,5-trimethyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 58877522
2,3,5-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 58877528
(6R)-6-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-methyl-4,5-dihydro-1H-pyrimidine-6-carboxylic acid
CID 163071531
7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carbaldehyde
CID 163077954
(2R,3R)-2-ethyl-3,5-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-6-one
CID 162916874
(5R,6S,7aS)-6-ethenyl-3,6-dimethyl-5-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-en-2-yl]-4,5,7,7a-tetrahydro-1-benzofuran-2-one
CID 11596696
(2R,3aR,7S)-7-hydroxy-2,5,7-trimethyl-3a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2H-indene-6,1'-cyclopropane]-1-one
CID 53297436
(2R,3S,4S,5R)-2-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 10154424
7-hydroxy-4,8,11b-trimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
CID 72967926
2-(hydroxymethyl)-6-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]oxane-3,4,5-triol
CID 14239319

Frequently Asked Questions

What is the IUPAC name of (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The IUPAC name of (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one (CID 101252065) is (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one.
What is the SMILES notation for (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The canonical SMILES for (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is CC1=CC[C@H]2[C@@H]1[C@@H]1OC(=O)C(C)=C1CC[C@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
The InChIKey is WHKZFBZPPKMCMS-OLWLSHKLSA-N. The full InChI is InChI=1S/C21H30O8/c1-9-4-5-12-14(9)18-11(10(2)19(26)28-18)6-7-21(12,3)29-20-17(25)16(24)15(23)13(8-22)27-20/h4,12-18,20,22-25H,5-8H2,1-3H3/t12-,13+,14+,15+,16-,17+,18+,20-,21-/m0/s1.
What are the key properties of (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one?
(6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one has a molecular weight of 410.46 g/mol, XLogP of 0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,9aS,9bS)-3,6,9-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6a,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one is sourced from PubChem (CID 101252065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).