methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate

C12H22O4 — CID 10775818

IUPACmethyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate
SMILESCOC(=O)C[C@H](O)[C@@]1(C)CC(C)(C)C[C@@H]1O
InChIInChI=1S/C12H22O4/c1-11(2)6-9(14)12(3,7-11)8(13)5-10(15)16-4/h8-9,13-14H,5-7H2,1-4H3/t8-,9-,12+/m0/s1
InChIKeyZCPUJGURQRZMIN-HOTUBEGUSA-N
MW230.30 g/mol
LogP1.10
Rot. Bonds3

About methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate

methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate (PubChem CID 10775818) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate
PubChem CID10775818
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate
SMILESCOC(=O)C[C@H](O)[C@@]1(C)CC(C)(C)C[C@@H]1O
InChIInChI=1S/C12H22O4/c1-11(2)6-9(14)12(3,7-11)8(13)5-10(15)16-4/h8-9,13-14H,5-7H2,1-4H3/t8-,9-,12+/m0/s1
InChIKeyZCPUJGURQRZMIN-HOTUBEGUSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
The IUPAC name of methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate (CID 10775818) is methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate is COC(=O)C[C@H](O)[C@@]1(C)CC(C)(C)C[C@@H]1O.
What is the InChIKey of methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
The InChIKey is ZCPUJGURQRZMIN-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H22O4/c1-11(2)6-9(14)12(3,7-11)8(13)5-10(15)16-4/h8-9,13-14H,5-7H2,1-4H3/t8-,9-,12+/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate?
methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate has a molecular weight of 230.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-3-[(1S,2S)-2-hydroxy-1,4,4-trimethylcyclopentyl]propanoate is sourced from PubChem (CID 10775818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).