(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H21NO3 — CID 106131846

IUPAC(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCC(O)CC1
InChIInChI=1S/C15H21NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-2,10-13,17H,3-9H2/t10?,11?,12-,13+
InChIKeyPBCMKOZNPDSOTQ-BPNZPQAUSA-N
MW263.34 g/mol
LogP1.49
Rot. Bonds2

About (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 106131846) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID106131846
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCC(O)CC1
InChIInChI=1S/C15H21NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-2,10-13,17H,3-9H2/t10?,11?,12-,13+
InChIKeyPBCMKOZNPDSOTQ-BPNZPQAUSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 106131846) is (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=CC[C@H]2C(=O)N1CC1CCC(O)CC1.
What is the InChIKey of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PBCMKOZNPDSOTQ-BPNZPQAUSA-N. The full InChI is InChI=1S/C15H21NO3/c17-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)15(16)19/h1-2,10-13,17H,3-9H2/t10?,11?,12-,13+.
What are the key properties of (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 263.34 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(4-hydroxycyclohexyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 106131846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).