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

C29H39NO8 — CID 23747416

IUPAC6-[(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
SMILESCCC/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
InChIInChI=1S/C29H39NO8/c1-2-6-18(13-20-9-10-21(16-32)38-20)8-11-24-26-19(15-31)14-22-27(23(26)17-37-24)29(36)30(28(22)35)12-5-3-4-7-25(33)34/h9-10,13,22-24,27,31-32H,2-8,11-12,14-17H2,1H3,(H,33,34)/b18-13+/t22-,23+,24-,27-/m1/s1
InChIKeyYIGPWZPCFJFVMX-YMFVLAJTSA-N
MW529.63 g/mol
LogP3.69
Rot. Bonds14

About 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

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 (PubChem CID 23747416) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID23747416
Molecular FormulaC29H39NO8
Molecular Weight529.63 g/mol
Exact Mass529.27
IUPAC Name6-[(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
SMILESCCC/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12
InChIInChI=1S/C29H39NO8/c1-2-6-18(13-20-9-10-21(16-32)38-20)8-11-24-26-19(15-31)14-22-27(23(26)17-37-24)29(36)30(28(22)35)12-5-3-4-7-25(33)34/h9-10,13,22-24,27,31-32H,2-8,11-12,14-17H2,1H3,(H,33,34)/b18-13+/t22-,23+,24-,27-/m1/s1
InChIKeyYIGPWZPCFJFVMX-YMFVLAJTSA-N
XLogP3.69
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(CCCCCC(=O)O)C(=O)[C@H]12.
What is the InChIKey of 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?
The InChIKey is YIGPWZPCFJFVMX-YMFVLAJTSA-N. The full InChI is InChI=1S/C29H39NO8/c1-2-6-18(13-20-9-10-21(16-32)38-20)8-11-24-26-19(15-31)14-22-27(23(26)17-37-24)29(36)30(28(22)35)12-5-3-4-7-25(33)34/h9-10,13,22-24,27,31-32H,2-8,11-12,14-17H2,1H3,(H,33,34)/b18-13+/t22-,23+,24-,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 529.63 g/mol, XLogP of 3.69, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23747416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).