1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate

C18H32O5 — CID 11823649

IUPAC1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C)C(C(=O)OCC(C)(C)CO)C[C@@H]1C(C)(C)C
InChIInChI=1S/C18H32O5/c1-11-12(15(20)23-10-18(5,6)9-19)8-13(17(2,3)4)14(11)16(21)22-7/h11-14,19H,8-10H2,1-7H3/t11-,12?,13+,14+/m1/s1
InChIKeyKIDZBLXIFOCBKQ-KRCVMZOZSA-N
MW328.45 g/mol
LogP2.66
Rot. Bonds5

About 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate

1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate (PubChem CID 11823649) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate
PubChem CID11823649
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C)C(C(=O)OCC(C)(C)CO)C[C@@H]1C(C)(C)C
InChIInChI=1S/C18H32O5/c1-11-12(15(20)23-10-18(5,6)9-19)8-13(17(2,3)4)14(11)16(21)22-7/h11-14,19H,8-10H2,1-7H3/t11-,12?,13+,14+/m1/s1
InChIKeyKIDZBLXIFOCBKQ-KRCVMZOZSA-N
XLogP2.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate?
The IUPAC name of 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate (CID 11823649) is 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate?
The canonical SMILES for 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate is COC(=O)[C@H]1[C@H](C)C(C(=O)OCC(C)(C)CO)C[C@@H]1C(C)(C)C.
What is the InChIKey of 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate?
The InChIKey is KIDZBLXIFOCBKQ-KRCVMZOZSA-N. The full InChI is InChI=1S/C18H32O5/c1-11-12(15(20)23-10-18(5,6)9-19)8-13(17(2,3)4)14(11)16(21)22-7/h11-14,19H,8-10H2,1-7H3/t11-,12?,13+,14+/m1/s1.
What are the key properties of 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate?
1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 11823649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).