(1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane

C13H25IO2 — CID 14465404

IUPAC(1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane
SMILESCOCOC[C@H]1[C@H](C(C)C)CC[C@]1(C)CI
InChIInChI=1S/C13H25IO2/c1-10(2)11-5-6-13(3,8-14)12(11)7-16-9-15-4/h10-12H,5-9H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyJYVNNPOYSRDEED-RWMBFGLXSA-N
MW340.25 g/mol
LogP3.73
Rot. Bonds6

About (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane

(1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane (PubChem CID 14465404) has the molecular formula C13H25IO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane.

Molecular Properties

Compound Name(1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane
PubChem CID14465404
Molecular FormulaC13H25IO2
Molecular Weight340.25 g/mol
Exact Mass340.09
IUPAC Name(1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane
SMILESCOCOC[C@H]1[C@H](C(C)C)CC[C@]1(C)CI
InChIInChI=1S/C13H25IO2/c1-10(2)11-5-6-13(3,8-14)12(11)7-16-9-15-4/h10-12H,5-9H2,1-4H3/t11-,12-,13+/m0/s1
InChIKeyJYVNNPOYSRDEED-RWMBFGLXSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(6,6-Diethoxy-3-ethylhexyl)-1,1,5-trimethylcyclopentane
CID 25004186
trans-(1R,3S)-3-(iodomethyl)-1-(2-methoxyethoxymethoxymethyl)-1,2,2-trimethylcyclopentane
CID 134896373
2-(Dimethoxymethyl)-1,1,3,3-tetramethylcyclopentane
CID 13922941
(1,1-Dimethoxy-2,3-dimethylbutan-2-yl)cyclopentane
CID 68287881
trans-(1R,3S)-1-(ethoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane
CID 68547829
(1R)-1-(ethoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane
CID 68547834
trans-(1S,3R)-1-(ethoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane
CID 69085409
1-(Ethoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane
CID 69085410
(1,1-Dimethoxy-2-methylheptan-2-yl)cyclopentane
CID 69765072
1-(Butoxymethoxymethyl)-2-butylcyclopentane
CID 90221664
(1,1-Diethoxy-2,3-dimethylbutan-2-yl)cyclopentane
CID 117719535
3-(6,6-Diethoxy-3-ethylhexyl)-1,1,2-trimethylcyclopentane
CID 140157516

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane?
The IUPAC name of (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane (CID 14465404) is (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane.
What is the SMILES notation for (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane?
The canonical SMILES for (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane is COCOC[C@H]1[C@H](C(C)C)CC[C@]1(C)CI.
What is the InChIKey of (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane?
The InChIKey is JYVNNPOYSRDEED-RWMBFGLXSA-N. The full InChI is InChI=1S/C13H25IO2/c1-10(2)11-5-6-13(3,8-14)12(11)7-16-9-15-4/h10-12H,5-9H2,1-4H3/t11-,12-,13+/m0/s1.
What are the key properties of (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane?
(1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane has a molecular weight of 340.25 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-(iodomethyl)-2-(methoxymethoxymethyl)-1-methyl-3-propan-2-ylcyclopentane is sourced from PubChem (CID 14465404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).