[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate

C24H36O8 — CID 162650109

IUPAC[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate
SMILESCCC(=O)[C@H]1O[C@@](CCC2=CC(OC)OC2=O)(OC)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]12
InChIInChI=1S/C24H36O8/c1-8-16(26)19-20-22(3,4)17(30-14(2)25)10-11-23(20,5)24(29-7,32-19)12-9-15-13-18(28-6)31-21(15)27/h13,17-20H,8-12H2,1-7H3/t17-,18?,19-,20+,23+,24-/m1/s1
InChIKeyIKZDDTHLOKTDJQ-YOYNUQPSSA-N
MW452.54 g/mol
LogP3.32
Rot. Bonds8

About [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate

[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate (PubChem CID 162650109) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate
PubChem CID162650109
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate
SMILESCCC(=O)[C@H]1O[C@@](CCC2=CC(OC)OC2=O)(OC)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]12
InChIInChI=1S/C24H36O8/c1-8-16(26)19-20-22(3,4)17(30-14(2)25)10-11-23(20,5)24(29-7,32-19)12-9-15-13-18(28-6)31-21(15)27/h13,17-20H,8-12H2,1-7H3/t17-,18?,19-,20+,23+,24-/m1/s1
InChIKeyIKZDDTHLOKTDJQ-YOYNUQPSSA-N
XLogP3.32
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate?
The IUPAC name of [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate (CID 162650109) is [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate.
What is the SMILES notation for [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate?
The canonical SMILES for [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate is CCC(=O)[C@H]1O[C@@](CCC2=CC(OC)OC2=O)(OC)[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]12.
What is the InChIKey of [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate?
The InChIKey is IKZDDTHLOKTDJQ-YOYNUQPSSA-N. The full InChI is InChI=1S/C24H36O8/c1-8-16(26)19-20-22(3,4)17(30-14(2)25)10-11-23(20,5)24(29-7,32-19)12-9-15-13-18(28-6)31-21(15)27/h13,17-20H,8-12H2,1-7H3/t17-,18?,19-,20+,23+,24-/m1/s1.
What are the key properties of [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate?
[(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate has a molecular weight of 452.54 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,3aS,5R,7aS)-1-methoxy-1-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-4,4,7a-trimethyl-3-propanoyl-3a,5,6,7-tetrahydro-3H-2-benzofuran-5-yl] acetate is sourced from PubChem (CID 162650109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).