(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one

C23H26O7 — CID 71451056

IUPAC(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one
SMILESCC[C@H](C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)C)c(O)c3c2c1O
InChIInChI=1S/C23H26O7/c1-7-9(4)17(25)15-19(27)11(6)23-13(21(15)29)12-20(28)14(16(24)8(2)3)18(26)10(5)22(12)30-23/h8-9,26-29H,7H2,1-6H3/t9-/m0/s1
InChIKeyFKKMTCXBEPWUBG-VIFPVBQESA-N
MW414.45 g/mol
LogP5.09
Rot. Bonds5

About (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one

(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one (PubChem CID 71451056) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one
PubChem CID71451056
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one
SMILESCC[C@H](C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)C)c(O)c3c2c1O
InChIInChI=1S/C23H26O7/c1-7-9(4)17(25)15-19(27)11(6)23-13(21(15)29)12-20(28)14(16(24)8(2)3)18(26)10(5)22(12)30-23/h8-9,26-29H,7H2,1-6H3/t9-/m0/s1
InChIKeyFKKMTCXBEPWUBG-VIFPVBQESA-N
XLogP5.09
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one?
The IUPAC name of (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one (CID 71451056) is (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one.
What is the SMILES notation for (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one?
The canonical SMILES for (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one is CC[C@H](C)C(=O)c1c(O)c(C)c2oc3c(C)c(O)c(C(=O)C(C)C)c(O)c3c2c1O.
What is the InChIKey of (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one?
The InChIKey is FKKMTCXBEPWUBG-VIFPVBQESA-N. The full InChI is InChI=1S/C23H26O7/c1-7-9(4)17(25)15-19(27)11(6)23-13(21(15)29)12-20(28)14(16(24)8(2)3)18(26)10(5)22(12)30-23/h8-9,26-29H,7H2,1-6H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one?
(2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one has a molecular weight of 414.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-[1,3,7,9-tetrahydroxy-4,6-dimethyl-8-(2-methylpropanoyl)dibenzofuran-2-yl]butan-1-one is sourced from PubChem (CID 71451056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).