(3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C21H20N2O7 — CID 173091858

IUPAC(3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12OC(CCO)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C21H20N2O7/c1-20-15(25)10-21(30-20,8-9-24)17-16(20)18(26)22(19(17)27)13-6-7-14(23(28)29)12-5-3-2-4-11(12)13/h2-7,15-17,24-25H,8-10H2,1H3/t15-,16-,17+,20-,21?/m1/s1
InChIKeyOOUKDDTZLMITRV-NOSRPZSHSA-N
MW412.40 g/mol
LogP1.53
Rot. Bonds4

About (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 173091858) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID173091858
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name(3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12OC(CCO)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]12
InChIInChI=1S/C21H20N2O7/c1-20-15(25)10-21(30-20,8-9-24)17-16(20)18(26)22(19(17)27)13-6-7-14(23(28)29)12-5-3-2-4-11(12)13/h2-7,15-17,24-25H,8-10H2,1H3/t15-,16-,17+,20-,21?/m1/s1
InChIKeyOOUKDDTZLMITRV-NOSRPZSHSA-N
XLogP1.53
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 173091858) is (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12OC(CCO)(C[C@H]1O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OOUKDDTZLMITRV-NOSRPZSHSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-20-15(25)10-21(30-20,8-9-24)17-16(20)18(26)22(19(17)27)13-6-7-14(23(28)29)12-5-3-2-4-11(12)13/h2-7,15-17,24-25H,8-10H2,1H3/t15-,16-,17+,20-,21?/m1/s1.
What are the key properties of (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 412.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aR)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-2-(4-nitronaphthalen-1-yl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 173091858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).