6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid

C27H37NO7 — CID 23891008

IUPAC6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
SMILESCCC[C@H]1C[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(C)c(O)c(C)c3)O[C@]12O
InChIInChI=1S/C27H37NO7/c1-4-8-18-13-19-23(26(33)28(25(19)32)10-7-5-6-9-22(29)30)20-14-21(35-27(18,20)34)17-11-15(2)24(31)16(3)12-17/h11-12,18-21,23,31,34H,4-10,13-14H2,1-3H3,(H,29,30)/t18-,19-,20-,21-,23-,27+/m0/s1
InChIKeyZJDITKSAKHEOBV-LBWBLAEESA-N
MW487.59 g/mol
LogP3.84
Rot. Bonds9

About 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid

6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid (PubChem CID 23891008) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
PubChem CID23891008
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Name6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
SMILESCCC[C@H]1C[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(C)c(O)c(C)c3)O[C@]12O
InChIInChI=1S/C27H37NO7/c1-4-8-18-13-19-23(26(33)28(25(19)32)10-7-5-6-9-22(29)30)20-14-21(35-27(18,20)34)17-11-15(2)24(31)16(3)12-17/h11-12,18-21,23,31,34H,4-10,13-14H2,1-3H3,(H,29,30)/t18-,19-,20-,21-,23-,27+/m0/s1
InChIKeyZJDITKSAKHEOBV-LBWBLAEESA-N
XLogP3.84
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid with MolForge

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Related Compounds

6-[(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindol-2-yl]hexanoic acid
CID 23834793
6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23834845
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23919046
6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23975038
(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23975017
methyl (3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23863163
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6638538
6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hexyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23747454
5-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114512330
(3aS,5S,5aR,7S,8aS,8bR)-2-(1-benzylpiperidin-4-yl)-7-(5-bromo-2-hydroxyphenyl)-5a-hydroxy-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23946973
(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23834824
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(5-carboxypentyl)-6-(2-hydroxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6637778

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid (CID 23891008) is 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid is CCC[C@H]1C[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cc(C)c(O)c(C)c3)O[C@]12O.
What is the InChIKey of 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
The InChIKey is ZJDITKSAKHEOBV-LBWBLAEESA-N. The full InChI is InChI=1S/C27H37NO7/c1-4-8-18-13-19-23(26(33)28(25(19)32)10-7-5-6-9-22(29)30)20-14-21(35-27(18,20)34)17-11-15(2)24(31)16(3)12-17/h11-12,18-21,23,31,34H,4-10,13-14H2,1-3H3,(H,29,30)/t18-,19-,20-,21-,23-,27+/m0/s1.
What are the key properties of 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid?
6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid has a molecular weight of 487.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23891008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).