[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate

C20H30O7 — CID 102117103

IUPAC[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1CC(=O)[C@@]2(C)C[C@H]3[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@]3(O)CO
InChIInChI=1S/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h10-14,16,21,25H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,16-,19-,20+/m1/s1
InChIKeySMAJXKLVHWNBRU-VUGHEJMASA-N
MW382.45 g/mol
LogP1.23
Rot. Bonds4

About [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate

[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate (PubChem CID 102117103) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
PubChem CID102117103
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1CC(=O)[C@@]2(C)C[C@H]3[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@]3(O)CO
InChIInChI=1S/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h10-14,16,21,25H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,16-,19-,20+/m1/s1
InChIKeySMAJXKLVHWNBRU-VUGHEJMASA-N
XLogP1.23
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

(1S,3aR,5R,5aS,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 21723763
(1S,5R,6S,7S,8S,10R,11R)-6-hydroxy-4-oxopseudoguai-12,8-olide
CID 54671717
(3S,3aR,4S,6R,6aR,8R,9S,9aS,9bS)-4,8,9-trihydroxy-6-methoxy-3,6,9-trimethyl-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 76329873
Tetrahydrohelenalin
CID 16745539
[(1S,3aR,5R,5aS,6S,8R,8aS,9S,9aS)-8,9-dihydroxy-1,5,8a-trimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate
CID 10314291
(3S,3aS,6R,6aR,9S,9aR,9bR)-6,9-dihydroxy-9a-(hydroxymethyl)-3,6-dimethyl-3a,4,5,6a,7,8,9,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 14137524
[(3R,3aS,6S,6aS,8R,9aR,9bR)-3,6,9a-trimethyl-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 15662709
(3R,3aS,6S,6aS,8R,9aR,9bR)-8-hydroxy-3,6,9a-trimethyl-3a,4,5,6,6a,7,8,9b-octahydro-3H-azuleno[8,7-b]furan-2,9-dione
CID 15662710
[(1S,3aR,5S,5aS,8S,8aS,9aR)-8a-(hydroxymethyl)-1,5-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,7-b]furan-8-yl] acetate
CID 101630677
(1R,3aR,5R,8aR,9S,9aS)-9-hydroxy-1,5,8a-trimethyl-3a,4,5,5a,6,7,9,9a-octahydro-1H-azuleno[6,7-b]furan-2,8-dione
CID 44460854
(3R,3aS,6S,6aR,7R,9aS,9bR)-6a-hydroxy-7-(2-hydroxyethoxy)-3-(2-hydroxyethoxymethyl)-6,9a-dimethyl-3,3a,4,5,6,7,8,9b-octahydroazuleno[8,7-b]furan-2,9-dione
CID 45272008
(1R,2R,4R,8S,9S,10S,13S)-9-hydroxy-2,7,10-trimethyl-5,14-dioxatetracyclo[8.4.0.01,13.04,8]tetradecane-6,11-dione
CID 171349642

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate (CID 102117103) is [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1CC(=O)[C@@]2(C)C[C@H]3[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@]3(O)CO.
What is the InChIKey of [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate?
The InChIKey is SMAJXKLVHWNBRU-VUGHEJMASA-N. The full InChI is InChI=1S/C20H30O7/c1-5-10(2)17(23)26-14-7-15(22)19(4)8-12-13(6-11(3)16(14)19)27-18(24)20(12,25)9-21/h10-14,16,21,25H,5-9H2,1-4H3/t10-,11-,12+,13-,14+,16-,19-,20+/m1/s1.
What are the key properties of [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate?
[(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate has a molecular weight of 382.45 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,5R,5aS,6S,8aS,9aS)-1-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 102117103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).