(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C27H30INO7 — CID 23919046

IUPAC(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCCCN1C(=O)[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4cc(I)c(O)c(OC)c4)C[C@@H]23)C1=O
InChIInChI=1S/C27H30INO7/c1-3-9-29-25(31)18-12-16(14-35-17-7-5-4-6-8-17)27(33)19(23(18)26(29)32)13-21(36-27)15-10-20(28)24(30)22(11-15)34-2/h4-8,10-11,16,18-19,21,23,30,33H,3,9,12-14H2,1-2H3/t16-,18+,19+,21+,23+,27-/m1/s1
InChIKeyOYYNFIWOOFRWNT-OXMYZKSQSA-N
MW607.44 g/mol
LogP3.88
Rot. Bonds7

About (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23919046) has the molecular formula C27H30INO7 and a molecular weight of 607.44 g/mol. Its IUPAC name is (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23919046
Molecular FormulaC27H30INO7
Molecular Weight607.44 g/mol
Exact Mass607.11
IUPAC Name(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCCCN1C(=O)[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4cc(I)c(O)c(OC)c4)C[C@@H]23)C1=O
InChIInChI=1S/C27H30INO7/c1-3-9-29-25(31)18-12-16(14-35-17-7-5-4-6-8-17)27(33)19(23(18)26(29)32)13-21(36-27)15-10-20(28)24(30)22(11-15)34-2/h4-8,10-11,16,18-19,21,23,30,33H,3,9,12-14H2,1-2H3/t16-,18+,19+,21+,23+,27-/m1/s1
InChIKeyOYYNFIWOOFRWNT-OXMYZKSQSA-N
XLogP3.88
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Related Compounds

methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23834816
6-[(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3,5-dimethylphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23891008
(3aS,8S,9aS,9bR)-6-hydroxy-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(methoxymethyl)-2-propyl-3a,4,8,9,9a,9b-hexahydrooxaborinino[4,3-e]isoindole-1,3-dione
CID 23863115
[3-[(3aS,5R,5aS,7S,8aS,8bR)-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23919026
6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4597767
6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-(2-chloro-4-hydroxyphenyl)-5a-hydroxy-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23834845
(3aS,6R,6aS,9aR,10aS,10bR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dipropyl-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6638698
methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23806040
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-8-methyl-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646322
6-(4-hydroxy-3,5-dimethoxyphenyl)-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4656546
6-[(3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-(4-hydroxynaphthalen-1-yl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]hexanoic acid
CID 23975038
(3aS,5S,5aR,7S,8aS,8bR)-7-(3-fluoro-4-hydroxyphenyl)-5a-hydroxy-5-propyl-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23975017

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23919046) is (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CCCN1C(=O)[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4cc(I)c(O)c(OC)c4)C[C@@H]23)C1=O.
What is the InChIKey of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is OYYNFIWOOFRWNT-OXMYZKSQSA-N. The full InChI is InChI=1S/C27H30INO7/c1-3-9-29-25(31)18-12-16(14-35-17-7-5-4-6-8-17)27(33)19(23(18)26(29)32)13-21(36-27)15-10-20(28)24(30)22(11-15)34-2/h4-8,10-11,16,18-19,21,23,30,33H,3,9,12-14H2,1-2H3/t16-,18+,19+,21+,23+,27-/m1/s1.
What are the key properties of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 607.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-(phenoxymethyl)-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23919046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).