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

C21H26O7 — CID 162883549

IUPAC[(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)[C@]3(C[C@H](C)O3)[C@@H]21
InChIInChI=1S/C21H26O7/c1-9-5-15(26-19(24)10(2)8-22)17-18(16-12(4)14(23)6-13(9)16)27-20(25)21(17)7-11(3)28-21/h11,13-18,22-23H,1-2,4-8H2,3H3/t11-,13-,14-,15-,16-,17+,18-,21-/m0/s1
InChIKeyCQVHQHOSDRVRSI-AAXZAVITSA-N
MW390.43 g/mol
LogP1.05
Rot. Bonds3

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

[(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 162883549) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID162883549
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)[C@]3(C[C@H](C)O3)[C@@H]21
InChIInChI=1S/C21H26O7/c1-9-5-15(26-19(24)10(2)8-22)17-18(16-12(4)14(23)6-13(9)16)27-20(25)21(17)7-11(3)28-21/h11,13-18,22-23H,1-2,4-8H2,3H3/t11-,13-,14-,15-,16-,17+,18-,21-/m0/s1
InChIKeyCQVHQHOSDRVRSI-AAXZAVITSA-N
XLogP1.05
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.05
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'}

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

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Related Compounds

Cynaropicrin
CID 119093
(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 184984
Zaluzanin C
CID 72646
Cynaratriol
CID 14138149
Saupirin
CID 181128
[(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] (2S)-2-methyloxirane-2-carboxylate
CID 14466529
Aguerin B
CID 155102
8-Hydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 425954
Isozaluzanin C
CID 470970
[(3aS,5R,5aS,8S,8aS,9S,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
CID 14414377
Solstitialin deriv 4704
CID 434576
[(3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 14137170

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate (CID 162883549) is [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-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(=C)[C@@H]2[C@@H]2OC(=O)[C@]3(C[C@H](C)O3)[C@@H]21.
What is the InChIKey of [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is CQVHQHOSDRVRSI-AAXZAVITSA-N. The full InChI is InChI=1S/C21H26O7/c1-9-5-15(26-19(24)10(2)8-22)17-18(16-12(4)14(23)6-13(9)16)27-20(25)21(17)7-11(3)28-21/h11,13-18,22-23H,1-2,4-8H2,3H3/t11-,13-,14-,15-,16-,17+,18-,21-/m0/s1.
What are the key properties of [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate?
[(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 390.43 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,4'S,6aR,8S,9aR,9bS)-8-hydroxy-4'-methyl-6,9-dimethylidene-2-oxospiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxetane]-4-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 162883549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).