(3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

C20H27NO5 — CID 46183621

IUPAC(3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNCC4CCC(=O)O4)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H27NO5/c1-10-3-5-13-15(9-21-8-12-4-6-17(23)25-12)20(24)26-19(13)18-11(2)16(22)7-14(10)18/h12-16,18-19,21-22H,1-9H2/t12?,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyVJLHQOFHYPUZLL-QRIARFFBSA-N
MW361.44 g/mol
LogP1.34
Rot. Bonds4

About (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one

(3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (PubChem CID 46183621) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
PubChem CID46183621
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
SMILESC=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNCC4CCC(=O)O4)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H27NO5/c1-10-3-5-13-15(9-21-8-12-4-6-17(23)25-12)20(24)26-19(13)18-11(2)16(22)7-14(10)18/h12-16,18-19,21-22H,1-9H2/t12?,13-,14-,15-,16-,18-,19-/m0/s1
InChIKeyVJLHQOFHYPUZLL-QRIARFFBSA-N
XLogP1.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The IUPAC name of (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one (CID 46183621) is (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The canonical SMILES for (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is C=C1[C@@H]2[C@H]3OC(=O)[C@@H](CNCC4CCC(=O)O4)[C@@H]3CCC(=C)[C@@H]2C[C@@H]1O.
What is the InChIKey of (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
The InChIKey is VJLHQOFHYPUZLL-QRIARFFBSA-N. The full InChI is InChI=1S/C20H27NO5/c1-10-3-5-13-15(9-21-8-12-4-6-17(23)25-12)20(24)26-19(13)18-11(2)16(22)7-14(10)18/h12-16,18-19,21-22H,1-9H2/t12?,13-,14-,15-,16-,18-,19-/m0/s1.
What are the key properties of (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one?
(3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one has a molecular weight of 361.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR,8S,9aR,9bS)-8-hydroxy-6,9-dimethylidene-3-[[(5-oxooxolan-2-yl)methylamino]methyl]-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 46183621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).