6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C33H41NO8 — CID 23834320

IUPAC6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C33H41NO8/c1-2-20(16-21-12-14-27(37)24-9-6-5-8-23(21)24)11-13-28(38)30-22(18-35)17-25-31(26(30)19-36)33(42)34(32(25)41)15-7-3-4-10-29(39)40/h5-6,8-9,12,14,16,25-26,28,31,35-38H,2-4,7,10-11,13,15,17-19H2,1H3,(H,39,40)/b20-16+/t25-,26+,28-,31-/m1/s1
InChIKeyDLJZFWPVLXMUHM-FDEVEKQUSA-N
MW579.69 g/mol
LogP4.03
Rot. Bonds14

About 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23834320) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
PubChem CID23834320
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Name6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C33H41NO8/c1-2-20(16-21-12-14-27(37)24-9-6-5-8-23(21)24)11-13-28(38)30-22(18-35)17-25-31(26(30)19-36)33(42)34(32(25)41)15-7-3-4-10-29(39)40/h5-6,8-9,12,14,16,25-26,28,31,35-38H,2-4,7,10-11,13,15,17-19H2,1H3,(H,39,40)/b20-16+/t25-,26+,28-,31-/m1/s1
InChIKeyDLJZFWPVLXMUHM-FDEVEKQUSA-N
XLogP4.03
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.03
H-Bond Donors ≤ 55
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-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23834320) is 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is CC/C(=C\c1ccc(O)c2ccccc12)CC[C@@H](O)C1=C(CO)C[C@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The InChIKey is DLJZFWPVLXMUHM-FDEVEKQUSA-N. The full InChI is InChI=1S/C33H41NO8/c1-2-20(16-21-12-14-27(37)24-9-6-5-8-23(21)24)11-13-28(38)30-22(18-35)17-25-31(26(30)19-36)33(42)34(32(25)41)15-7-3-4-10-29(39)40/h5-6,8-9,12,14,16,25-26,28,31,35-38H,2-4,7,10-11,13,15,17-19H2,1H3,(H,39,40)/b20-16+/t25-,26+,28-,31-/m1/s1.
What are the key properties of 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 579.69 g/mol, XLogP of 4.03, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23834320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).