(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H27NO3 — CID 10614542

IUPAC(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOC[C@@H]1CCCC[C@H]1[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C18H27NO3/c1-11-8-9-14(13-7-5-4-6-12(13)10-22-3)16-15(11)17(20)19(2)18(16)21/h8-9,11-16H,4-7,10H2,1-3H3/t11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyDSBZDIAUJIKXFU-KXKVQDCLSA-N
MW305.42 g/mol
LogP2.49
Rot. Bonds3

About (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 10614542) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID10614542
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOC[C@@H]1CCCC[C@H]1[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@H]12
InChIInChI=1S/C18H27NO3/c1-11-8-9-14(13-7-5-4-6-12(13)10-22-3)16-15(11)17(20)19(2)18(16)21/h8-9,11-16H,4-7,10H2,1-3H3/t11-,12-,13+,14-,15-,16+/m0/s1
InChIKeyDSBZDIAUJIKXFU-KXKVQDCLSA-N
XLogP2.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
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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Related Compounds

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429945
(3aR,4R,7R,7aS)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10492659
(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10493798
(3aS,4S,7S,7aR)-2,4-dimethyl-7-[(1R,2R)-2-methylcyclohexyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10564344
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10637330
(3aS,4R,7R,7aR)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10686033
2-Methyl-4-[3-methyl-5-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)-3-nonadecoxypentyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962361
Undecyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 70372324
2,4-Bis(2-methylpropyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124099091
4-[(E)-2-cyclohexylethenyl]-2-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 140428597
Ethane;2-ethyl-4-methyl-7-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163385505
methyl 2-methyl-2-[(1S,4R)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429947

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 10614542) is (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COC[C@@H]1CCCC[C@H]1[C@@H]1C=C[C@H](C)[C@@H]2C(=O)N(C)C(=O)[C@H]12.
What is the InChIKey of (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DSBZDIAUJIKXFU-KXKVQDCLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11-8-9-14(13-7-5-4-6-12(13)10-22-3)16-15(11)17(20)19(2)18(16)21/h8-9,11-16H,4-7,10H2,1-3H3/t11-,12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 305.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aS)-4-[(1S,2R)-2-(methoxymethyl)cyclohexyl]-2,7-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 10614542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).