[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate

C18H24O5 — CID 24905756

IUPAC[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCO[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C2CC[C@H](OC(C)=O)[C@H](C)[C@]21C
InChIInChI=1S/C18H24O5/c1-9-15-14(23-17(9)20)8-12-6-7-13(22-11(3)19)10(2)18(12,4)16(15)21-5/h8,10,13-14,16H,6-7H2,1-5H3/t10-,13-,14+,16+,18+/m0/s1
InChIKeyBJZDFNTVEARZNU-DPNNERCCSA-N
MW320.39 g/mol
LogP2.55
Rot. Bonds2

About [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate

[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate (PubChem CID 24905756) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate.

Molecular Properties

Compound Name[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
PubChem CID24905756
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
SMILESCO[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C2CC[C@H](OC(C)=O)[C@H](C)[C@]21C
InChIInChI=1S/C18H24O5/c1-9-15-14(23-17(9)20)8-12-6-7-13(22-11(3)19)10(2)18(12,4)16(15)21-5/h8,10,13-14,16H,6-7H2,1-5H3/t10-,13-,14+,16+,18+/m0/s1
InChIKeyBJZDFNTVEARZNU-DPNNERCCSA-N
XLogP2.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate with MolForge

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Related Compounds

[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 11325867
[(4S,4aR,5R,6S,9aR)-4-hydroxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-6-yl] 3-methylbut-2-enoate
CID 14287021
[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate
CID 53248052
(3,4a,5-trimethyl-2-oxo-4,5,6,7,9,9a-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbut-2-enoate
CID 163048076
[(1S,3R,8R,9S,10R,11S,13R)-8-acetyloxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-11-yl] (Z)-2-methylbut-2-enoate
CID 177415244
[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
CID 162877670
[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
CID 162847738
(2-methoxycyclobutyl) acetate
CID 68941344
(4-methoxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylprop-2-enoate
CID 163033891
[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
(3,8-dimethyl-14-oxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadeca-2(6),3,13(16)-trien-7-yl) acetate
CID 604345
[(1R)-2-methoxycyclohexyl] acetate
CID 54050527

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
The IUPAC name of [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate (CID 24905756) is [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate.
What is the SMILES notation for [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
The canonical SMILES for [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate is CO[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C2CC[C@H](OC(C)=O)[C@H](C)[C@]21C.
What is the InChIKey of [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
The InChIKey is BJZDFNTVEARZNU-DPNNERCCSA-N. The full InChI is InChI=1S/C18H24O5/c1-9-15-14(23-17(9)20)8-12-6-7-13(22-11(3)19)10(2)18(12,4)16(15)21-5/h8,10,13-14,16H,6-7H2,1-5H3/t10-,13-,14+,16+,18+/m0/s1.
What are the key properties of [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate?
[(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate has a molecular weight of 320.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5R,6S,9aR)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] acetate is sourced from PubChem (CID 24905756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).