(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione

C28H29NO6 — CID 125122540

IUPAC(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](C)CCc3ccccc3)C(=O)[C@@]12C
InChIInChI=1S/C28H29NO6/c1-14(11-12-18-9-7-6-8-10-18)29-16(3)21-19(31)13-20-28(5,27(21)34)23-25(33)15(2)24(32)22(17(4)30)26(23)35-20/h6-10,13-14,29,32-33H,11-12H2,1-5H3/b21-16+/t14-,28+/m1/s1
InChIKeyLIASCBQRFUFWTB-MKMKVZSJSA-N
MW475.54 g/mol
LogP4.18
Rot. Bonds6

About (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 125122540) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
PubChem CID125122540
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](C)CCc3ccccc3)C(=O)[C@@]12C
InChIInChI=1S/C28H29NO6/c1-14(11-12-18-9-7-6-8-10-18)29-16(3)21-19(31)13-20-28(5,27(21)34)23-25(33)15(2)24(32)22(17(4)30)26(23)35-20/h6-10,13-14,29,32-33H,11-12H2,1-5H3/b21-16+/t14-,28+/m1/s1
InChIKeyLIASCBQRFUFWTB-MKMKVZSJSA-N
XLogP4.18
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[2-phenyl-1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]amino]ethylidene]dibenzofuran-1,3-dione
CID 171135541
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 163091620
2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 163090703
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[4-[2-(2H-tetrazol-5-yl)ethyl]anilino]ethylidene]dibenzofuran-1,3-dione
CID 163093577
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135467
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135311
4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-3-hydroxybenzenesulfonamide
CID 163032890
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-(4-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 125122232
(2E,9bR)-6-acetyl-7,9-dihydroxy-2-[1-[[(S)-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-(4-methoxyphenyl)methyl]amino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 125122075
(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[(1-oxido-1-oxo-2,3,4,5-tetrahydrothiophen-3-yl)methylamino]ethylidene]dibenzofuran-1,3-dione
CID 122170124
copper;bis(2,6-diacetyl-3,7,9-trihydroxy-8,9b-dimethyldibenzofuran-1-one)
CID 71300508

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione (CID 125122540) is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](C)CCc3ccccc3)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is LIASCBQRFUFWTB-MKMKVZSJSA-N. The full InChI is InChI=1S/C28H29NO6/c1-14(11-12-18-9-7-6-8-10-18)29-16(3)21-19(31)13-20-28(5,27(21)34)23-25(33)15(2)24(32)22(17(4)30)26(23)35-20/h6-10,13-14,29,32-33H,11-12H2,1-5H3/b21-16+/t14-,28+/m1/s1.
What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 475.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2R)-4-phenylbutan-2-yl]amino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 125122540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).