(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C29H27F6NO6 — CID 23834457

IUPAC(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESC/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C29H27F6NO6/c1-14(6-19-3-4-20(12-38)42-19)2-5-23-24-15(11-37)7-21-25(22(24)13-41-23)27(40)36(26(21)39)18-9-16(28(30,31)32)8-17(10-18)29(33,34)35/h3-4,6,8-10,21-23,25,37-38H,2,5,7,11-13H2,1H3/b14-6+/t21-,22+,23-,25-/m1/s1
InChIKeyKSDBZHFWISUKTC-GWQSKYHPSA-N
MW599.52 g/mol
LogP5.51
Rot. Bonds7

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834457) has the molecular formula C29H27F6NO6 and a molecular weight of 599.52 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23834457
Molecular FormulaC29H27F6NO6
Molecular Weight599.52 g/mol
Exact Mass599.17
IUPAC Name(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESC/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C29H27F6NO6/c1-14(6-19-3-4-20(12-38)42-19)2-5-23-24-15(11-37)7-21-25(22(24)13-41-23)27(40)36(26(21)39)18-9-16(28(30,31)32)8-17(10-18)29(33,34)35/h3-4,6,8-10,21-23,25,37-38H,2,5,7,11-13H2,1H3/b14-6+/t21-,22+,23-,25-/m1/s1
InChIKeyKSDBZHFWISUKTC-GWQSKYHPSA-N
XLogP5.51
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834457) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is C/C(=C\c1ccc(CO)o1)CC[C@H]1OC[C@H]2C1=C(CO)C[C@H]1C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is KSDBZHFWISUKTC-GWQSKYHPSA-N. The full InChI is InChI=1S/C29H27F6NO6/c1-14(6-19-3-4-20(12-38)42-19)2-5-23-24-15(11-37)7-21-25(22(24)13-41-23)27(40)36(26(21)39)18-9-16(28(30,31)32)8-17(10-18)29(33,34)35/h3-4,6,8-10,21-23,25,37-38H,2,5,7,11-13H2,1H3/b14-6+/t21-,22+,23-,25-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 599.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-(hydroxymethyl)-3-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).