(1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione

C15H20O4 — CID 162886184

IUPAC(1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione
SMILESCC1=C2C[C@H]3[C@@H](C[C@H](C)[C@]2(O)CC1=O)OC(=O)[C@@H]3C
InChIInChI=1S/C15H20O4/c1-7-4-13-10(8(2)14(17)19-13)5-11-9(3)12(16)6-15(7,11)18/h7-8,10,13,18H,4-6H2,1-3H3/t7-,8+,10+,13+,15+/m0/s1
InChIKeyGLHITFKRBRXLBN-BZBOMAMASA-N
MW264.32 g/mol
LogP1.61
Rot. Bonds

About (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione

(1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione (PubChem CID 162886184) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione
PubChem CID162886184
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione
SMILESCC1=C2C[C@H]3[C@@H](C[C@H](C)[C@]2(O)CC1=O)OC(=O)[C@@H]3C
InChIInChI=1S/C15H20O4/c1-7-4-13-10(8(2)14(17)19-13)5-11-9(3)12(16)6-15(7,11)18/h7-8,10,13,18H,4-6H2,1-3H3/t7-,8+,10+,13+,15+/m0/s1
InChIKeyGLHITFKRBRXLBN-BZBOMAMASA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione with MolForge

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Related Compounds

(3aS,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylene-3a,4,5,6,6a,7-hexahydroazuleno[4,5-b]furan-2,8(3H,9bH)-dione
CID 11076242
4,10-Dihydroxy-2-oxo-1(5)-guaien-12,6-olide
CID 74039602
angeloylcumambrin B
CID 10450322
4beta,10alpha-dihydroxy-5alphaH-guai-1(2),11(13)-dien-12,8alpha-olide
CID 50941544
Hymenolin
CID 88590
[(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 10450323
[(3aR,4R,6aR,7R,9aR,9bR)-7-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 13994679
[(3aR,4S,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] 3-methylbut-2-enoate
CID 101133894
4Beta,10Beta-Dihydroxy-5Alpha(H)-1,11(13)-Guaidien-8Alpha,12-Olide
CID 10890725
(11S)-10Alpha-Hydroxy-3-Oxoguaia-4-Eno-12,6Alpha-Lactone
CID 14263690
[(3aR,4R,6R,6aR,9aR,9bR)-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 44583813
(3aR,5S,8R,8aR,9aR)-5,8-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,7,8a,9,9a-hexahydroazuleno[6,5-b]furan-2-one
CID 53317933

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione?
The IUPAC name of (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione (CID 162886184) is (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione.
What is the SMILES notation for (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione?
The canonical SMILES for (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione is CC1=C2C[C@H]3[C@@H](C[C@H](C)[C@]2(O)CC1=O)OC(=O)[C@@H]3C.
What is the InChIKey of (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione?
The InChIKey is GLHITFKRBRXLBN-BZBOMAMASA-N. The full InChI is InChI=1S/C15H20O4/c1-7-4-13-10(8(2)14(17)19-13)5-11-9(3)12(16)6-15(7,11)18/h7-8,10,13,18H,4-6H2,1-3H3/t7-,8+,10+,13+,15+/m0/s1.
What are the key properties of (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione?
(1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione has a molecular weight of 264.32 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,5aR,9aR)-5a-hydroxy-1,5,8-trimethyl-3a,4,5,6,9,9a-hexahydro-1H-azuleno[6,5-b]furan-2,7-dione is sourced from PubChem (CID 162886184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).