(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

C27H29NO6 — CID 129419343

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H29NO6/c1-15(2)10-22(28-25(30)19-8-3-4-9-20(19)26(28)31)27(32)33-14-18-13-24(29)34-23-12-17-7-5-6-16(17)11-21(18)23/h3-4,11-13,15,19-20,22H,5-10,14H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyUUXCFUZHJBRPBD-KCZVDYSFSA-N
MW463.53 g/mol
LogP3.69
Rot. Bonds6

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (PubChem CID 129419343) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
PubChem CID129419343
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
SMILESCC(C)C[C@H](C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C27H29NO6/c1-15(2)10-22(28-25(30)19-8-3-4-9-20(19)26(28)31)27(32)33-14-18-13-24(29)34-23-12-17-7-5-6-16(17)11-21(18)23/h3-4,11-13,15,19-20,22H,5-10,14H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyUUXCFUZHJBRPBD-KCZVDYSFSA-N
XLogP3.69
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-methylbut-2-enoate
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(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methyl-2-oxopyridine-4-carboxylate
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(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 2479816
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 24576701
(3-methylphenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate
CID 124736714
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl furan-2-carboxylate
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CID 55326624
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3,4,5-triethoxybenzoate
CID 16540849
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
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(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359198
(7,8-dimethyl-2-oxochromen-4-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845884

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate (CID 129419343) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is CC(C)C[C@H](C(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
The InChIKey is UUXCFUZHJBRPBD-KCZVDYSFSA-N. The full InChI is InChI=1S/C27H29NO6/c1-15(2)10-22(28-25(30)19-8-3-4-9-20(19)26(28)31)27(32)33-14-18-13-24(29)34-23-12-17-7-5-6-16(17)11-21(18)23/h3-4,11-13,15,19-20,22H,5-10,14H2,1-2H3/t19-,20-,22-/m1/s1.
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate has a molecular weight of 463.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoate is sourced from PubChem (CID 129419343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).