[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate

C19H22O7 — CID 14021480

IUPAC[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1
InChIKeyHEJVISJCOQSDIH-URUZQALBSA-N
MW362.38 g/mol
LogP0.27
Rot. Bonds3

About [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate

[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 14021480) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID14021480
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIInChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1
InChIKeyHEJVISJCOQSDIH-URUZQALBSA-N
XLogP0.27
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate (CID 14021480) is [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21.
What is the InChIKey of [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is HEJVISJCOQSDIH-URUZQALBSA-N. The full InChI is InChI=1S/C19H22O7/c1-8-4-12(25-17(22)9(2)6-20)14-10(3)18(23)26-16(14)15-11(8)5-13(21)19(15)7-24-19/h11-16,20-21H,1-7H2/t11-,12-,13-,14+,15-,16-,19+/m0/s1.
What are the key properties of [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
[(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 362.38 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-9,2'-oxirane]-4-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 14021480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).