[(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate

C19H30O6S — CID 11132831

IUPAC[(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CC[C@]1(C)[C@@H](OC(=O)C(C)(C)C)CC[C@H]1[C@@]1(C)COC(=S)O1
InChIInChI=1S/C19H30O6S/c1-17(2,3)15(21)24-13-8-7-12(19(5)11-23-16(26)25-19)18(13,4)10-9-14(20)22-6/h12-13H,7-11H2,1-6H3/t12-,13+,18+,19-/m1/s1
InChIKeyZEHJTFMHDYKQHP-MTZMYHNQSA-N
MW386.51 g/mol
LogP3.40
Rot. Bonds5

About [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate

[(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate (PubChem CID 11132831) has the molecular formula C19H30O6S and a molecular weight of 386.51 g/mol. Its IUPAC name is [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate
PubChem CID11132831
Molecular FormulaC19H30O6S
Molecular Weight386.51 g/mol
Exact Mass386.18
IUPAC Name[(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate
SMILESCOC(=O)CC[C@]1(C)[C@@H](OC(=O)C(C)(C)C)CC[C@H]1[C@@]1(C)COC(=S)O1
InChIInChI=1S/C19H30O6S/c1-17(2,3)15(21)24-13-8-7-12(19(5)11-23-16(26)25-19)18(13,4)10-9-14(20)22-6/h12-13H,7-11H2,1-6H3/t12-,13+,18+,19-/m1/s1
InChIKeyZEHJTFMHDYKQHP-MTZMYHNQSA-N
XLogP3.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

methyl (8R,9R)-8-(2-methoxy-2-oxoethyl)-9-methyl-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 6711337
trans-methyl (1R,3R)-3-[(4R)-5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 11196204
Ethyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-methylpropanoate
CID 135011047
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-methylbutanoate
CID 135011234
Tert-butyl 2-(1,4-dioxaspiro[4.4]nonan-8-yl)butanoate
CID 135038740
Cyclopentane, 1-(S)-(2-methyl-1,3-dioxolan-2-yl)-2-(R)-(methoxycarbonylmethyl)-4-(R)-(2-methoxyethoxymethoxy)-
CID 560016
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
CID 10061674
Methyl 2-(6,6,7,9,9-pentamethyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 59766977
Methyl 2-(9-heptyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765481
Ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
Methyl 2-(9-octyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765491
Methyl 2-(3-methyl-9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765494

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate (CID 11132831) is [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate is COC(=O)CC[C@]1(C)[C@@H](OC(=O)C(C)(C)C)CC[C@H]1[C@@]1(C)COC(=S)O1.
What is the InChIKey of [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate?
The InChIKey is ZEHJTFMHDYKQHP-MTZMYHNQSA-N. The full InChI is InChI=1S/C19H30O6S/c1-17(2,3)15(21)24-13-8-7-12(19(5)11-23-16(26)25-19)18(13,4)10-9-14(20)22-6/h12-13H,7-11H2,1-6H3/t12-,13+,18+,19-/m1/s1.
What are the key properties of [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate?
[(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate has a molecular weight of 386.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R)-2-(3-methoxy-3-oxopropyl)-2-methyl-3-[(4S)-4-methyl-2-sulfanylidene-1,3-dioxolan-4-yl]cyclopentyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11132831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).