(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione

C23H25NO7 — CID 124878643

IUPAC(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H]3CCCO3)C(=O)[C@@]12C
InChIInChI=1S/C23H25NO7/c1-10-19(27)17(12(3)25)21-18(20(10)28)23(4)15(31-21)8-14(26)16(22(23)29)11(2)24-9-13-6-5-7-30-13/h8,13,24,27-28H,5-7,9H2,1-4H3/b16-11+/t13-,23-/m0/s1
InChIKeyLUQKZWLXWNRWMZ-IOHINAGISA-N
MW427.45 g/mol
LogP2.34
Rot. Bonds4

About (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione (PubChem CID 124878643) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
PubChem CID124878643
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H]3CCCO3)C(=O)[C@@]12C
InChIInChI=1S/C23H25NO7/c1-10-19(27)17(12(3)25)21-18(20(10)28)23(4)15(31-21)8-14(26)16(22(23)29)11(2)24-9-13-6-5-7-30-13/h8,13,24,27-28H,5-7,9H2,1-4H3/b16-11+/t13-,23-/m0/s1
InChIKeyLUQKZWLXWNRWMZ-IOHINAGISA-N
XLogP2.34
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.34
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

(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(oxolan-2-ylmethylamino)ethylidene]dibenzofuran-1,3-dione
CID 110207348
3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-benzylpropanamide
CID 171135234
5-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]-2-hydroxy-3-methylbenzoic acid
CID 163093533
(2E)-6-acetyl-2-[1-[2-(3,4-dimethoxyphenyl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207391
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[3-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207146
(2E)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[1-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethyl]triazol-4-yl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 155531774
5-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-2-methoxy-N-pyridin-3-ylbenzamide
CID 171138487
2,4,6-trimethyl-1-N,3-N-bis(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 3519038
4-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
CID 110647654
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
2,4-dimethyl-6-oxo-N-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 136911219
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572

Frequently Asked Questions

What is the IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione (CID 124878643) is (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H]3CCCO3)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
The InChIKey is LUQKZWLXWNRWMZ-IOHINAGISA-N. The full InChI is InChI=1S/C23H25NO7/c1-10-19(27)17(12(3)25)21-18(20(10)28)23(4)15(31-21)8-14(26)16(22(23)29)11(2)24-9-13-6-5-7-30-13/h8,13,24,27-28H,5-7,9H2,1-4H3/b16-11+/t13-,23-/m0/s1.
What are the key properties of (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione has a molecular weight of 427.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[[(2S)-oxolan-2-yl]methylamino]ethylidene]dibenzofuran-1,3-dione is sourced from PubChem (CID 124878643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).