[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate

C17H21ClO5 — CID 162816966

IUPAC[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
SMILESC=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](O)(CCl)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C17H21ClO5/c1-8-11-4-5-17(21,7-18)12-6-13(22-10(3)19)9(2)14(12)15(11)23-16(8)20/h11-15,21H,1-2,4-7H2,3H3/t11-,12+,13-,14-,15-,17+/m0/s1
InChIKeyAAGASLNRMNLPPK-XCNHXOCXSA-N
MW340.80 g/mol
LogP1.97
Rot. Bonds2

About [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate

[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate (PubChem CID 162816966) has the molecular formula C17H21ClO5 and a molecular weight of 340.80 g/mol. Its IUPAC name is [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
PubChem CID162816966
Molecular FormulaC17H21ClO5
Molecular Weight340.80 g/mol
Exact Mass340.11
IUPAC Name[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
SMILESC=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](O)(CCl)[C@@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C17H21ClO5/c1-8-11-4-5-17(21,7-18)12-6-13(22-10(3)19)9(2)14(12)15(11)23-16(8)20/h11-15,21H,1-2,4-7H2,3H3/t11-,12+,13-,14-,15-,17+/m0/s1
InChIKeyAAGASLNRMNLPPK-XCNHXOCXSA-N
XLogP1.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate with MolForge

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Related Compounds

[(3aR,6aR,8S,9aS,9bR)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 124871071
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(3aS,5aR,6R,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
CID 16756556
[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176
[(3aS,5R,6aR,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-5-yl] 3-methylbutanoate
CID 162959941
[(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (2S)-2-methylbutanoate
CID 162997598
[(1R,3S,5S,7R,9S,10R,14S,16S)-3-methoxy-3,16-dimethyl-8,13-dimethylidene-12-oxo-2,4,11-trioxatetracyclo[7.6.1.05,16.010,14]hexadecan-7-yl] acetate
CID 162947636
[(3aS,5aS,6S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 163014836
[(3aS,5aR,6R,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] acetate
CID 25171948
[(1S,4R,6R,8S,9Z,11R)-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-8-yl] acetate
CID 162866227
[(3aR,4S,6aR,8S,9aR,9bR)-8-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 14137180
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate?
The IUPAC name of [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate (CID 162816966) is [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate.
What is the SMILES notation for [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate?
The canonical SMILES for [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate is C=C1[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@@](O)(CCl)[C@@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate?
The InChIKey is AAGASLNRMNLPPK-XCNHXOCXSA-N. The full InChI is InChI=1S/C17H21ClO5/c1-8-11-4-5-17(21,7-18)12-6-13(22-10(3)19)9(2)14(12)15(11)23-16(8)20/h11-15,21H,1-2,4-7H2,3H3/t11-,12+,13-,14-,15-,17+/m0/s1.
What are the key properties of [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate?
[(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate has a molecular weight of 340.80 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,6aR,8S,9aR,9bS)-6-(chloromethyl)-6-hydroxy-3,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate is sourced from PubChem (CID 162816966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).