(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C23H28O4 — CID 6599141

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)c2cc1C(C)C
InChIInChI=1S/C23H28O4/c1-13(2)19-11-20-18(10-23(25)27-21(20)6-14(19)3)12-26-22(24)9-17-8-15-4-5-16(17)7-15/h6,10-11,13,15-17H,4-5,7-9,12H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyYEFFADSCHKFGFX-GVDBMIGSSA-N
MW368.47 g/mol
LogP5.09
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 6599141) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID6599141
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)c2cc1C(C)C
InChIInChI=1S/C23H28O4/c1-13(2)19-11-20-18(10-23(25)27-21(20)6-14(19)3)12-26-22(24)9-17-8-15-4-5-16(17)7-15/h6,10-11,13,15-17H,4-5,7-9,12H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyYEFFADSCHKFGFX-GVDBMIGSSA-N
XLogP5.09
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916745
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 8753523
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7810301
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948
(7-acetamido-2-oxochromen-4-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98412806
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916751
(3-oxobenzo[f]chromen-1-yl)methyl 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7394600
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2449270

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 6599141) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is Cc1cc2oc(=O)cc(COC(=O)C[C@H]3C[C@H]4CC[C@@H]3C4)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is YEFFADSCHKFGFX-GVDBMIGSSA-N. The full InChI is InChI=1S/C23H28O4/c1-13(2)19-11-20-18(10-23(25)27-21(20)6-14(19)3)12-26-22(24)9-17-8-15-4-5-16(17)7-15/h6,10-11,13,15-17H,4-5,7-9,12H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 368.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 6599141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).