(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C26H33NO5 — CID 23974548

IUPAC(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C26H33NO5/c1-4-5-16(12-17-6-9-19(28)10-7-17)8-11-22-23-18(14-31-3)13-20-24(21(23)15-32-22)26(30)27(2)25(20)29/h6-7,9-10,12,20-22,24,28H,4-5,8,11,13-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1
InChIKeyZZKGQJPKMHJCCB-ZPLGEEBSSA-N
MW439.55 g/mol
LogP3.95
Rot. Bonds8

About (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23974548) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23974548
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C26H33NO5/c1-4-5-16(12-17-6-9-19(28)10-7-17)8-11-22-23-18(14-31-3)13-20-24(21(23)15-32-22)26(30)27(2)25(20)29/h6-7,9-10,12,20-22,24,28H,4-5,8,11,13-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1
InChIKeyZZKGQJPKMHJCCB-ZPLGEEBSSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23974548) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1ccc(O)cc1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is ZZKGQJPKMHJCCB-ZPLGEEBSSA-N. The full InChI is InChI=1S/C26H33NO5/c1-4-5-16(12-17-6-9-19(28)10-7-17)8-11-22-23-18(14-31-3)13-20-24(21(23)15-32-22)26(30)27(2)25(20)29/h6-7,9-10,12,20-22,24,28H,4-5,8,11,13-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 439.55 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23974548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).