[(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate

C20H30O7 — CID 14527107

IUPAC[(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@H](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/h5,11-16,21-22,25H,6-9H2,1-4H3/b10-5+/t11-,12+,13-,14+,15+,16-,19-,20-/m1/s1
InChIKeyGNFIFVXADUGFIS-HPXAHJFOSA-N
MW382.45 g/mol
LogP0.95
Rot. Bonds3

About [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate

[(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate (PubChem CID 14527107) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate
PubChem CID14527107
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name[(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@H](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/h5,11-16,21-22,25H,6-9H2,1-4H3/b10-5+/t11-,12+,13-,14+,15+,16-,19-,20-/m1/s1
InChIKeyGNFIFVXADUGFIS-HPXAHJFOSA-N
XLogP0.95
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate (CID 14527107) is [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C[C@H](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 [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate?
The InChIKey is GNFIFVXADUGFIS-HPXAHJFOSA-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/h5,11-16,21-22,25H,6-9H2,1-4H3/b10-5+/t11-,12+,13-,14+,15+,16-,19-,20-/m1/s1.
What are the key properties of [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate?
[(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate has a molecular weight of 382.45 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 14527107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).