[(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate

C19H26O7 — CID 71615068

IUPAC[(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@]31C)OC(=O)[C@]2(O)C[C@@H](C)O
InChIInChI=1S/C19H26O7/c1-9-7-13-15(19(24,8-10(2)20)17(23)26-13)16(25-11(3)21)18(4)12(9)5-6-14(18)22/h5-6,9-10,12-13,15-16,20,24H,7-8H2,1-4H3/t9-,10-,12+,13+,15-,16+,18+,19+/m1/s1
InChIKeyWATOPNYIXKHTOW-XQIDCLKGSA-N
MW366.41 g/mol
LogP0.76
Rot. Bonds3

About [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate

[(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate (PubChem CID 71615068) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
PubChem CID71615068
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Name[(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@]31C)OC(=O)[C@]2(O)C[C@@H](C)O
InChIInChI=1S/C19H26O7/c1-9-7-13-15(19(24,8-10(2)20)17(23)26-13)16(25-11(3)21)18(4)12(9)5-6-14(18)22/h5-6,9-10,12-13,15-16,20,24H,7-8H2,1-4H3/t9-,10-,12+,13+,15-,16+,18+,19+/m1/s1
InChIKeyWATOPNYIXKHTOW-XQIDCLKGSA-N
XLogP0.76
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
The IUPAC name of [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate (CID 71615068) is [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate.
What is the SMILES notation for [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
The canonical SMILES for [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate is CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@]31C)OC(=O)[C@]2(O)C[C@@H](C)O.
What is the InChIKey of [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
The InChIKey is WATOPNYIXKHTOW-XQIDCLKGSA-N. The full InChI is InChI=1S/C19H26O7/c1-9-7-13-15(19(24,8-10(2)20)17(23)26-13)16(25-11(3)21)18(4)12(9)5-6-14(18)22/h5-6,9-10,12-13,15-16,20,24H,7-8H2,1-4H3/t9-,10-,12+,13+,15-,16+,18+,19+/m1/s1.
What are the key properties of [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate?
[(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate has a molecular weight of 366.41 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,5R,5aR,8aR,9S,9aR)-1-hydroxy-1-[(2R)-2-hydroxypropyl]-5,8a-dimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate is sourced from PubChem (CID 71615068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).