(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C34H38ClNO5 — CID 23974690

IUPAC(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C34H38ClNO5/c1-21(16-22-13-14-25(37)18-29(22)35)12-15-30-31-23(19-40-26-10-6-3-7-11-26)17-27-32(28(31)20-41-30)34(39)36(33(27)38)24-8-4-2-5-9-24/h3,6-7,10-11,13-14,16,18,24,27-28,30,32,37H,2,4-5,8-9,12,15,17,19-20H2,1H3/b21-16+/t27-,28+,30-,32-/m1/s1
InChIKeyKQJPITNPDLDKCM-BWQCTBOKSA-N
MW576.13 g/mol
LogP6.96
Rot. Bonds8

About (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23974690) has the molecular formula C34H38ClNO5 and a molecular weight of 576.13 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23974690
Molecular FormulaC34H38ClNO5
Molecular Weight576.13 g/mol
Exact Mass575.24
IUPAC Name(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESC/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12
InChIInChI=1S/C34H38ClNO5/c1-21(16-22-13-14-25(37)18-29(22)35)12-15-30-31-23(19-40-26-10-6-3-7-11-26)17-27-32(28(31)20-41-30)34(39)36(33(27)38)24-8-4-2-5-9-24/h3,6-7,10-11,13-14,16,18,24,27-28,30,32,37H,2,4-5,8-9,12,15,17,19-20H2,1H3/b21-16+/t27-,28+,30-,32-/m1/s1
InChIKeyKQJPITNPDLDKCM-BWQCTBOKSA-N
XLogP6.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.13
LogP ≤ 56.96
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)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Related Compounds

(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805740
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxynaphthalen-1-yl)methylidene]hexyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974816
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834345
(4R,6aR,9aS,9bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-8-cyclohexyl-2-hydroxy-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23833935
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]pentyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747578
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890532
(4R,6aR,9aS,9bR)-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-cyclohexyl-2-hydroxy-5-(methoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135670978
(4R,6aR,9aS,9bR)-8-(1-benzylpiperidin-4-yl)-2-hydroxy-4-[(E)-4-(3-hydroxyphenyl)-3-methylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23917969
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974651
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805741
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(3E)-3-[(4-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890528
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(E)-4-(2-hydroxyphenyl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23834429

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23974690) is (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-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-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is C/C(=C\c1ccc(O)cc1Cl)CC[C@H]1OC[C@H]2C1=C(COc1ccccc1)C[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is KQJPITNPDLDKCM-BWQCTBOKSA-N. The full InChI is InChI=1S/C34H38ClNO5/c1-21(16-22-13-14-25(37)18-29(22)35)12-15-30-31-23(19-40-26-10-6-3-7-11-26)17-27-32(28(31)20-41-30)34(39)36(33(27)38)24-8-4-2-5-9-24/h3,6-7,10-11,13-14,16,18,24,27-28,30,32,37H,2,4-5,8-9,12,15,17,19-20H2,1H3/b21-16+/t27-,28+,30-,32-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 576.13 g/mol, XLogP of 6.96, 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-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-7-cyclohexyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23974690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).