(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

C21H28O9 — CID 162957141

IUPAC(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
SMILESC[C@@H]1C(=O)O[C@H]2C[C@H](C)[C@@H]3C(=O)C=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C3=C[C@@H]21
InChIInChI=1S/C21H28O9/c1-8-3-14-11(9(2)20(27)29-14)5-12-10(4-13(23)16(8)12)7-28-21-19(26)18(25)17(24)15(6-22)30-21/h4-5,8-9,11,14-19,21-22,24-26H,3,6-7H2,1-2H3/t8-,9-,11+,14-,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyNNOWTYCMYNTBTA-ZFDGUZEPSA-N
MW424.45 g/mol
LogP-0.93
Rot. Bonds4

About (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

(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 (PubChem CID 162957141) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162957141
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name(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
SMILESC[C@@H]1C(=O)O[C@H]2C[C@H](C)[C@@H]3C(=O)C=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C3=C[C@@H]21
InChIInChI=1S/C21H28O9/c1-8-3-14-11(9(2)20(27)29-14)5-12-10(4-13(23)16(8)12)7-28-21-19(26)18(25)17(24)15(6-22)30-21/h4-5,8-9,11,14-19,21-22,24-26H,3,6-7H2,1-2H3/t8-,9-,11+,14-,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyNNOWTYCMYNTBTA-ZFDGUZEPSA-N
XLogP-0.93
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
3-(hydroxymethyl)-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921959
(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
(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
(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 163193070
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
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 91704271
6-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 72757252
(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
(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
(3aS,4R,5R,6aS)-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-carbaldehyde
CID 71454804
(4R,7S,8S,11S)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one
CID 162876172

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)O[C@H]2C[C@H](C)[C@@H]3C(=O)C=C(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)C3=C[C@@H]21.
What is the InChIKey of (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?
The InChIKey is NNOWTYCMYNTBTA-ZFDGUZEPSA-N. The full InChI is InChI=1S/C21H28O9/c1-8-3-14-11(9(2)20(27)29-14)5-12-10(4-13(23)16(8)12)7-28-21-19(26)18(25)17(24)15(6-22)30-21/h4-5,8-9,11,14-19,21-22,24-26H,3,6-7H2,1-2H3/t8-,9-,11+,14-,15+,16-,17+,18+,19+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.45 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162957141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).