8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one

C28H24O8 — CID 14409181

IUPAC8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@H]1c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3/t21-,22-,25+,26+/m1/s1
InChIKeyWZTQDHIHDRTWFQ-PWGHIRGTSA-N
MW488.49 g/mol
LogP4.21
Rot. Bonds6

About 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one

8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one (PubChem CID 14409181) has the molecular formula C28H24O8 and a molecular weight of 488.49 g/mol. Its IUPAC name is 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
PubChem CID14409181
Molecular FormulaC28H24O8
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Name8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@H]1c1c(OC)ccc2ccc(=O)oc12
InChIInChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3/t21-,22-,25+,26+/m1/s1
InChIKeyWZTQDHIHDRTWFQ-PWGHIRGTSA-N
XLogP4.21
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-(3-acetyloxiran-2-yl)-7-methoxychromen-2-one
CID 11334448
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
CID 143778667
7-methoxy-8-propylchromen-2-one
CID 141186170
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
CID 46831976
8-[(1R,2R)-2-hydroxy-1-methoxy-3-methylbut-3-enyl]-7-methoxychromen-2-one
CID 26183438
8-acetyl-7-hydroxychromen-2-one
CID 5411574
8-acetyl-6-hydroxy-7-methoxychromen-2-one
CID 161217673
[(1R,2R)-2-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 7-methoxy-2-oxochromene-8-carboxylate
CID 11408956
[(2R)-2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-3-enyl] 3-methylbutanoate
CID 38357092
8-acetyl-7-ethylchromen-2-one
CID 71718249

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one?
The IUPAC name of 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one (CID 14409181) is 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one.
What is the SMILES notation for 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one?
The canonical SMILES for 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1[C@@H]1[C@H](C(C)=O)[C@@H](C(C)=O)[C@H]1c1c(OC)ccc2ccc(=O)oc12.
What is the InChIKey of 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one?
The InChIKey is WZTQDHIHDRTWFQ-PWGHIRGTSA-N. The full InChI is InChI=1S/C28H24O8/c1-13(29)21-22(14(2)30)26(24-18(34-4)10-6-16-8-12-20(32)36-28(16)24)25(21)23-17(33-3)9-5-15-7-11-19(31)35-27(15)23/h5-12,21-22,25-26H,1-4H3/t21-,22-,25+,26+/m1/s1.
What are the key properties of 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one?
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one has a molecular weight of 488.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one is sourced from PubChem (CID 14409181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).