[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate

C21H26O6 — CID 162926986

IUPAC[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1CC=C2C(=O)c3occ(C)c3[C@@H](OC(=O)C(C)C)[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O6/c1-10(2)20(24)27-19-16-11(3)9-25-18(16)17(23)14-7-8-15(26-13(5)22)12(4)21(14,19)6/h7,9-10,12,15,19H,8H2,1-6H3/t12-,15-,19+,21+/m0/s1
InChIKeyYQMOEUUXIOCHQC-WRBILHTDSA-N
MW374.43 g/mol
LogP3.93
Rot. Bonds3

About [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate

[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate (PubChem CID 162926986) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
PubChem CID162926986
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
SMILESCC(=O)O[C@H]1CC=C2C(=O)c3occ(C)c3[C@@H](OC(=O)C(C)C)[C@]2(C)[C@H]1C
InChIInChI=1S/C21H26O6/c1-10(2)20(24)27-19-16-11(3)9-25-18(16)17(23)14-7-8-15(26-13(5)22)12(4)21(14,19)6/h7,9-10,12,15,19H,8H2,1-6H3/t12-,15-,19+,21+/m0/s1
InChIKeyYQMOEUUXIOCHQC-WRBILHTDSA-N
XLogP3.93
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(4S,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 3-methylbutanoate
CID 14287053
[(4R,4aR,5S)-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 14190085
[(4S,4aS,5S,8R,8aR)-8,8a-dihydroxy-3,4a,5-trimethyl-9-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] 2-methylpropanoate
CID 23631790
[(1S,8S,9S,10S,11S,13R)-11-acetyloxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] 2-methylpropanoate
CID 162979321
3,4a,5-trimethyl-4-(2-methylpropanoyl)-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one
CID 163103139
(6-acetyloxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl) 2-methylbutanoate
CID 163017800
[(4S,4aR,5R,6R,8aR)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 102597113
[(4S,4aR,5R,6S,8aS)-3,4a,5-trimethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 14414469
(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
[(4S,4aS,5R,6S,8aS)-4-ethoxy-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 177426534
[(4S,4aR,5S)-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] (E)-2-methylbut-2-enoate
CID 101388863
[(4S,4aR,5R,6R,8aR)-6-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 163190919

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
The IUPAC name of [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate (CID 162926986) is [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
The canonical SMILES for [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate is CC(=O)O[C@H]1CC=C2C(=O)c3occ(C)c3[C@@H](OC(=O)C(C)C)[C@]2(C)[C@H]1C.
What is the InChIKey of [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
The InChIKey is YQMOEUUXIOCHQC-WRBILHTDSA-N. The full InChI is InChI=1S/C21H26O6/c1-10(2)20(24)27-19-16-11(3)9-25-18(16)17(23)14-7-8-15(26-13(5)22)12(4)21(14,19)6/h7,9-10,12,15,19H,8H2,1-6H3/t12-,15-,19+,21+/m0/s1.
What are the key properties of [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate?
[(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate has a molecular weight of 374.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5R,6S)-6-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162926986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).