6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

C29H37NO6 — CID 23974596

IUPAC6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
SMILESCCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C29H37NO6/c1-3-19-16-21-27(29(35)30(28(21)34)14-8-4-5-11-25(32)33)22-17-36-24(26(19)22)13-12-18(2)15-20-9-6-7-10-23(20)31/h6-7,9-10,15,21-22,24,27,31H,3-5,8,11-14,16-17H2,1-2H3,(H,32,33)/b18-15+/t21-,22+,24-,27-/m1/s1
InChIKeyKTMGWGCXSNMLPB-BDGMNAGOSA-N
MW495.62 g/mol
LogP4.95
Rot. Bonds11

About 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid

6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (PubChem CID 23974596) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
PubChem CID23974596
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
SMILESCCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C29H37NO6/c1-3-19-16-21-27(29(35)30(28(21)34)14-8-4-5-11-25(32)33)22-17-36-24(26(19)22)13-12-18(2)15-20-9-6-7-10-23(20)31/h6-7,9-10,15,21-22,24,27,31H,3-5,8,11-14,16-17H2,1-2H3,(H,32,33)/b18-15+/t21-,22+,24-,27-/m1/s1
InChIKeyKTMGWGCXSNMLPB-BDGMNAGOSA-N
XLogP4.95
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23890577
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805652
6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23862229
6-[(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23776709
(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747391
6-[(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 135707523
6-[(4R,6aR,9aS,9bR)-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-5-ethyl-2-hydroxy-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23776029
6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23862983
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23946490
6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 135811176
6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23747416
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805633

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
The IUPAC name of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid (CID 23974596) is 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid.
What is the SMILES notation for 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
The canonical SMILES for 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is CCC1=C2[C@@H](CC/C(C)=C/c3ccccc3O)OC[C@@H]2[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.
What is the InChIKey of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
The InChIKey is KTMGWGCXSNMLPB-BDGMNAGOSA-N. The full InChI is InChI=1S/C29H37NO6/c1-3-19-16-21-27(29(35)30(28(21)34)14-8-4-5-11-25(32)33)22-17-36-24(26(19)22)13-12-18(2)15-20-9-6-7-10-23(20)31/h6-7,9-10,15,21-22,24,27,31H,3-5,8,11-14,16-17H2,1-2H3,(H,32,33)/b18-15+/t21-,22+,24-,27-/m1/s1.
What are the key properties of 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid?
6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid has a molecular weight of 495.62 g/mol, XLogP of 4.95, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid is sourced from PubChem (CID 23974596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).