(3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione

C15H19NO3 — CID 141352690

IUPAC(3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1[C@@H]2C=CC=C[C@H]2C(=O)N1C1CCC(CO)CC1
InChIInChI=1S/C15H19NO3/c17-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)15(16)19/h1-4,10-13,17H,5-9H2/t10?,11?,12-,13-/m1/s1
InChIKeyLDLLZDSMHAOBHW-FIYWTHMPSA-N
MW261.32 g/mol
LogP1.26
Rot. Bonds2

About (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione

(3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 141352690) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione
PubChem CID141352690
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione
SMILESO=C1[C@@H]2C=CC=C[C@H]2C(=O)N1C1CCC(CO)CC1
InChIInChI=1S/C15H19NO3/c17-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)15(16)19/h1-4,10-13,17H,5-9H2/t10?,11?,12-,13-/m1/s1
InChIKeyLDLLZDSMHAOBHW-FIYWTHMPSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aR)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23730762
2-(4-Hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 61208490
2-[(2-Hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 64910660
2-[[2-(Hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 65902830
(3aR,4S,7aS)-5-ethenyl-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 102401333
2-(5-Hydroxypentyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 103924528
(3aS,7aR)-2-[(2-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963170
(3aS,7aR)-2-[[2-(hydroxymethyl)cyclohexyl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104963183
(3aS,7aR)-2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 104966827
(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106131846
2-[(4-Hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106131867
(3aS,7aR)-2-[2-(hydroxymethyl)cyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 106364763

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione (CID 141352690) is (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione is O=C1[C@@H]2C=CC=C[C@H]2C(=O)N1C1CCC(CO)CC1.
What is the InChIKey of (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is LDLLZDSMHAOBHW-FIYWTHMPSA-N. The full InChI is InChI=1S/C15H19NO3/c17-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)15(16)19/h1-4,10-13,17H,5-9H2/t10?,11?,12-,13-/m1/s1.
What are the key properties of (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione?
(3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 261.32 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[4-(hydroxymethyl)cyclohexyl]-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 141352690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).