[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate

C25H28O7 — CID 170308238

IUPAC[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)CC2CO[C@@]3(C)C(OC(=O)c4ccc(OC)cc4)CO[C@@]23C)cc1
InChIInChI=1S/C25H28O7/c1-24-18(13-21(26)16-5-9-19(28-3)10-6-16)14-30-25(24,2)22(15-31-24)32-23(27)17-7-11-20(29-4)12-8-17/h5-12,18,22H,13-15H2,1-4H3/t18?,22?,24-,25-/m0/s1
InChIKeyAJQRKSXITUQTMU-HTWNWYANSA-N
MW440.49 g/mol
LogP3.70
Rot. Bonds7

About [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate

[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate (PubChem CID 170308238) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate
PubChem CID170308238
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)CC2CO[C@@]3(C)C(OC(=O)c4ccc(OC)cc4)CO[C@@]23C)cc1
InChIInChI=1S/C25H28O7/c1-24-18(13-21(26)16-5-9-19(28-3)10-6-16)14-30-25(24,2)22(15-31-24)32-23(27)17-7-11-20(29-4)12-8-17/h5-12,18,22H,13-15H2,1-4H3/t18?,22?,24-,25-/m0/s1
InChIKeyAJQRKSXITUQTMU-HTWNWYANSA-N
XLogP3.70
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate?
The IUPAC name of [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate (CID 170308238) is [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate.
What is the SMILES notation for [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate?
The canonical SMILES for [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate is COc1ccc(C(=O)CC2CO[C@@]3(C)C(OC(=O)c4ccc(OC)cc4)CO[C@@]23C)cc1.
What is the InChIKey of [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate?
The InChIKey is AJQRKSXITUQTMU-HTWNWYANSA-N. The full InChI is InChI=1S/C25H28O7/c1-24-18(13-21(26)16-5-9-19(28-3)10-6-16)14-30-25(24,2)22(15-31-24)32-23(27)17-7-11-20(29-4)12-8-17/h5-12,18,22H,13-15H2,1-4H3/t18?,22?,24-,25-/m0/s1.
What are the key properties of [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate?
[(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate has a molecular weight of 440.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-3a,6a-dimethyl-2,3,5,6-tetrahydrofuro[3,2-b]furan-6-yl] 4-methoxybenzoate is sourced from PubChem (CID 170308238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).