(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C26H35NO5 — CID 23918625

IUPAC(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CC)=C3[C@@H](CC/C(=C/c4ccc(CO)o4)CC)OC[C@@H]32)C1=O
InChIInChI=1S/C26H35NO5/c1-4-11-27-25(29)20-13-17(6-3)23-21(24(20)26(27)30)15-31-22(23)10-7-16(5-2)12-18-8-9-19(14-28)32-18/h8-9,12,20-22,24,28H,4-7,10-11,13-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1
InChIKeyDHYSEUDCXRNLPQ-ZPLGEEBSSA-N
MW441.57 g/mol
LogP4.48
Rot. Bonds9

About (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23918625) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23918625
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCN1C(=O)[C@@H]2[C@@H](CC(CC)=C3[C@@H](CC/C(=C/c4ccc(CO)o4)CC)OC[C@@H]32)C1=O
InChIInChI=1S/C26H35NO5/c1-4-11-27-25(29)20-13-17(6-3)23-21(24(20)26(27)30)15-31-22(23)10-7-16(5-2)12-18-8-9-19(14-28)32-18/h8-9,12,20-22,24,28H,4-7,10-11,13-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1
InChIKeyDHYSEUDCXRNLPQ-ZPLGEEBSSA-N
XLogP4.48
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.48
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'}

Analyze (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Related Compounds

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
6-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23974638
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-(methoxymethyl)-8-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23918047
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]pentyl]-4-(hydroxymethyl)-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805761
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918634
(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
[3-[(3R,5aR,8aS,8bR)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918622
(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
(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
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890621
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 23833864
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(2-hydroxyphenyl)methylidene]pentyl]-4-propan-2-yl-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747379

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23918625) is (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCN1C(=O)[C@@H]2[C@@H](CC(CC)=C3[C@@H](CC/C(=C/c4ccc(CO)o4)CC)OC[C@@H]32)C1=O.
What is the InChIKey of (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is DHYSEUDCXRNLPQ-ZPLGEEBSSA-N. The full InChI is InChI=1S/C26H35NO5/c1-4-11-27-25(29)20-13-17(6-3)23-21(24(20)26(27)30)15-31-22(23)10-7-16(5-2)12-18-8-9-19(14-28)32-18/h8-9,12,20-22,24,28H,4-7,10-11,13-15H2,1-3H3/b16-12+/t20-,21+,22-,24-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 441.57 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-4-ethyl-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]pentyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23918625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).