(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C14H13NO5 — CID 11572630

IUPAC(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1)[C@@H]1O[C@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C14H13NO5/c16-9-10(17)12-8-7(11(9)20-12)13(18)15(14(8)19)6-4-2-1-3-5-6/h1-5,7-12,16-17H/t7?,8?,9-,10+,11-,12+
InChIKeyDQQIQBGIEFFYBA-QSTBHEHHSA-N
MW275.26 g/mol
LogP-0.70
Rot. Bonds1

About (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 11572630) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID11572630
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C(C(=O)N1c1ccccc1)[C@@H]1O[C@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C14H13NO5/c16-9-10(17)12-8-7(11(9)20-12)13(18)15(14(8)19)6-4-2-1-3-5-6/h1-5,7-12,16-17H/t7?,8?,9-,10+,11-,12+
InChIKeyDQQIQBGIEFFYBA-QSTBHEHHSA-N
XLogP-0.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-9,11-dioxa-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 162787664
5,6-dihydroxy-2-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 58843010
(1S,2R,6S,7R)-4-phenyl-12-oxa-4-azatetracyclo[5.4.1.02,6.08,11]dodecane-3,5-dione
CID 102434281
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
(1S,2R,6R,7S,8S,12R)-5-(2-chlorophenyl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
CID 102151257
(3aS,4R,7R,7aR)-2-(4-phenylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 100797157
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
9-hydroxy-5-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859586
(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 102063324

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 11572630) is (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C(C(=O)N1c1ccccc1)[C@@H]1O[C@H]2[C@H](O)[C@@H]1O.
What is the InChIKey of (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DQQIQBGIEFFYBA-QSTBHEHHSA-N. The full InChI is InChI=1S/C14H13NO5/c16-9-10(17)12-8-7(11(9)20-12)13(18)15(14(8)19)6-4-2-1-3-5-6/h1-5,7-12,16-17H/t7?,8?,9-,10+,11-,12+.
What are the key properties of (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 275.26 g/mol, XLogP of -0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 11572630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).