4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

C26H25NO8 — CID 6664591

IUPAC4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2ccc(CO)o2)C1=O
InChIInChI=1S/C26H25NO8/c1-12-9-18(29)22-17(24(12)32)10-16-14(23(22)19-7-4-13(11-28)35-19)5-6-15-21(16)26(34)27(25(15)33)8-2-3-20(30)31/h4-5,7,9,15-16,21,23,28H,2-3,6,8,10-11H2,1H3,(H,30,31)/t15-,16+,21-,23+/m0/s1
InChIKeyNEHWHGAMIMBTDE-ZTAAAQKDSA-N
MW479.49 g/mol
LogP2.07
Rot. Bonds6

About 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid

4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (PubChem CID 6664591) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
PubChem CID6664591
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2ccc(CO)o2)C1=O
InChIInChI=1S/C26H25NO8/c1-12-9-18(29)22-17(24(12)32)10-16-14(23(22)19-7-4-13(11-28)35-19)5-6-15-21(16)26(34)27(25(15)33)8-2-3-20(30)31/h4-5,7,9,15-16,21,23,28H,2-3,6,8,10-11H2,1H3,(H,30,31)/t15-,16+,21-,23+/m0/s1
InChIKeyNEHWHGAMIMBTDE-ZTAAAQKDSA-N
XLogP2.07
TPSA142.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 5091411
6-[(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6663072
6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4614693
4-[(3aS,6R,11aS,11bR)-6-(5-bromo-2-hydroxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6663565
9-bromo-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4574158
4-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methoxyphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 6663413
4-[6-(6-hydroxy-4H-chromen-3-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid
CID 4174338
6-[6-[4-(2-hydroxyethoxy)phenyl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 5015140
6-[(3aS,6R,11aS,11bR)-6-(4-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6664782
2-benzyl-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3435735
6-[(3aS,6R,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6664706
3-[(3aS,6R,11aS,11bR)-6-(2-hydroxy-3-methylphenyl)-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 6663716

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
The IUPAC name of 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid (CID 6664591) is 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
The canonical SMILES for 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(CCCC(=O)O)C(=O)[C@@H]43)[C@@H]2c2ccc(CO)o2)C1=O.
What is the InChIKey of 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
The InChIKey is NEHWHGAMIMBTDE-ZTAAAQKDSA-N. The full InChI is InChI=1S/C26H25NO8/c1-12-9-18(29)22-17(24(12)32)10-16-14(23(22)19-7-4-13(11-28)35-19)5-6-15-21(16)26(34)27(25(15)33)8-2-3-20(30)31/h4-5,7,9,15-16,21,23,28H,2-3,6,8,10-11H2,1H3,(H,30,31)/t15-,16+,21-,23+/m0/s1.
What are the key properties of 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid?
4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid has a molecular weight of 479.49 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]butanoic acid is sourced from PubChem (CID 6664591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).