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

C20H28O6 — CID 162917537

IUPAC[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
InChIInChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h7-12,14-17,22H,6H2,1-5H3/t9-,10+,11+,12+,14-,15-,16+,17+,20+/m1/s1
InChIKeyNRSVTYRRWZNLKW-QHOKFKIWSA-N
MW364.44 g/mol
LogP1.89
Rot. Bonds3

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

[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate (PubChem CID 162917537) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
PubChem CID162917537
Molecular FormulaC20H28O6
Molecular Weight364.44 g/mol
Exact Mass364.19
IUPAC Name[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate
SMILESCC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
InChIInChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h7-12,14-17,22H,6H2,1-5H3/t9-,10+,11+,12+,14-,15-,16+,17+,20+/m1/s1
InChIKeyNRSVTYRRWZNLKW-QHOKFKIWSA-N
XLogP1.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate (CID 162917537) is [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@H]2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C.
What is the InChIKey of [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
The InChIKey is NRSVTYRRWZNLKW-QHOKFKIWSA-N. The full InChI is InChI=1S/C20H28O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h7-12,14-17,22H,6H2,1-5H3/t9-,10+,11+,12+,14-,15-,16+,17+,20+/m1/s1.
What are the key properties of [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate?
[(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate has a molecular weight of 364.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4R,5S,5aS,8aR,9S,9aS)-4-hydroxy-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162917537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).