trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H27NO4 — CID 54188885

IUPACtrans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)OCn2c(O)c3c(c2O)CCCC3)C1(C)C
InChIInChI=1S/C19H27NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15,21-22H,5-8,10H2,1-4H3/t14-,15-/m0/s1
InChIKeyPHBXFGJHSDEXTD-GJZGRUSLSA-N
MW333.43 g/mol
LogP3.52
Rot. Bonds4

About trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 54188885) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID54188885
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametrans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)OCn2c(O)c3c(c2O)CCCC3)C1(C)C
InChIInChI=1S/C19H27NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15,21-22H,5-8,10H2,1-4H3/t14-,15-/m0/s1
InChIKeyPHBXFGJHSDEXTD-GJZGRUSLSA-N
XLogP3.52
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 90955466
8-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylideneoctanoic acid
CID 53699760
4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butanoic acid
CID 53714698
6-(1,3-Dihydroxy-4,7-dihydroisoindol-2-yl)hexanoic acid
CID 53729526
6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexanoic acid
CID 53796524
2-Ethylhexyl 6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)hexanoate
CID 53876971
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propaneperoxoic acid
CID 53950382
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-methylpentanoic acid
CID 53997456
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutanoic acid
CID 54020574
2-(2-Methylpropyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54081356
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-methylbutaneperoxoic acid
CID 54093956
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 54188886

Frequently Asked Questions

What is the IUPAC name of trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 54188885) is trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@H]1[C@@H](C(=O)OCn2c(O)c3c(c2O)CCCC3)C1(C)C.
What is the InChIKey of trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is PHBXFGJHSDEXTD-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H27NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15,21-22H,5-8,10H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54188885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).