(9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one

C30H30O8 — CID 171353255

IUPAC(9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(=O)/C=C/c4ccc(OCCC(C)C)cc4)c(O)c(C)c(O)c3[C@]2(C)C1=O
InChIInChI=1S/C30H30O8/c1-15(2)12-13-37-19-9-6-18(7-10-19)8-11-20(32)24-26(34)16(3)27(35)25-28(24)38-22-14-21(33)23(17(4)31)29(36)30(22,25)5/h6-11,14-15,33-35H,12-13H2,1-5H3/b11-8+/t30-/m1/s1
InChIKeyPURYFTOQEUKCOT-AGLOJYHOSA-N
MW518.56 g/mol
LogP5.25
Rot. Bonds8

About (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one

(9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one (PubChem CID 171353255) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one.

Molecular Properties

Compound Name(9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one
PubChem CID171353255
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name(9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one
SMILESCC(=O)C1=C(O)C=C2Oc3c(C(=O)/C=C/c4ccc(OCCC(C)C)cc4)c(O)c(C)c(O)c3[C@]2(C)C1=O
InChIInChI=1S/C30H30O8/c1-15(2)12-13-37-19-9-6-18(7-10-19)8-11-20(32)24-26(34)16(3)27(35)25-28(24)38-22-14-21(33)23(17(4)31)29(36)30(22,25)5/h6-11,14-15,33-35H,12-13H2,1-5H3/b11-8+/t30-/m1/s1
InChIKeyPURYFTOQEUKCOT-AGLOJYHOSA-N
XLogP5.25
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 6235210
1-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-one
CID 72692966
(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-en-1-ol
CID 70597845
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
3-[4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 4201747
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-(2-indol-1-ylethylamino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206553
2-[4-(3-methylbutoxy)phenyl]acetate
CID 6947053
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
3-[(E)-3-[3-(3-methylbutoxy)phenyl]prop-2-enoyl]chromen-2-one
CID 135391714
1-[2-amino-5-(3-methylbutoxy)phenyl]ethanone
CID 104613220
N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-4-(3-methylbutoxy)benzohydrazide
CID 17195627
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4927373

Frequently Asked Questions

What is the IUPAC name of (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one?
The IUPAC name of (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one (CID 171353255) is (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one.
What is the SMILES notation for (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one?
The canonical SMILES for (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one is CC(=O)C1=C(O)C=C2Oc3c(C(=O)/C=C/c4ccc(OCCC(C)C)cc4)c(O)c(C)c(O)c3[C@]2(C)C1=O.
What is the InChIKey of (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one?
The InChIKey is PURYFTOQEUKCOT-AGLOJYHOSA-N. The full InChI is InChI=1S/C30H30O8/c1-15(2)12-13-37-19-9-6-18(7-10-19)8-11-20(32)24-26(34)16(3)27(35)25-28(24)38-22-14-21(33)23(17(4)31)29(36)30(22,25)5/h6-11,14-15,33-35H,12-13H2,1-5H3/b11-8+/t30-/m1/s1.
What are the key properties of (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one?
(9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one has a molecular weight of 518.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9bS)-2-acetyl-3,7,9-trihydroxy-8,9b-dimethyl-6-[(E)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoyl]dibenzofuran-1-one is sourced from PubChem (CID 171353255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).