[(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate

C18H26O6S2 — CID 10811118

IUPAC[(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C/C(=C\SC(=O)SC)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C
InChIInChI=1S/C18H26O6S2/c1-17(2,3)14(19)23-8-11-13-10(9-26-16(21)25-6)7-12(22-5)18(13,4)15(20)24-11/h9,11-13H,7-8H2,1-6H3/b10-9+/t11-,12-,13-,18-/m1/s1
InChIKeyITMSRGYIKMOGLH-UTCDFKSOSA-N
MW402.53 g/mol
LogP3.64
Rot. Bonds4

About [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate

[(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10811118) has the molecular formula C18H26O6S2 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID10811118
Molecular FormulaC18H26O6S2
Molecular Weight402.53 g/mol
Exact Mass402.12
IUPAC Name[(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate
SMILESCO[C@@H]1C/C(=C\SC(=O)SC)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C
InChIInChI=1S/C18H26O6S2/c1-17(2,3)14(19)23-8-11-13-10(9-26-16(21)25-6)7-12(22-5)18(13,4)15(20)24-11/h9,11-13H,7-8H2,1-6H3/b10-9+/t11-,12-,13-,18-/m1/s1
InChIKeyITMSRGYIKMOGLH-UTCDFKSOSA-N
XLogP3.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
CID 10616115
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-3-hydroxy-4-methoxy-5,5-dimethyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10523583
(2-oxo-1,3-oxathiolan-5-yl)methyl 2,2-dimethylpropanoate
CID 147288997
[(1S,2S,5S,7S)-7-(2,2-dimethylpropanoyloxy)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102475111
[(2R,3R,4S,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-methoxy-5,5-dimethyl-3-triethylsilyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11027385
[(2S)-4-(2,2-dimethylpropanoyloxy)-5-oxo-2H-furan-2-yl]methyl 2,2-dimethylpropanoate
CID 10891854
[(2R,3S,4R,5R,6S)-5-amino-6-tert-butylsulfanyl-3,4-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102187081
[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 10394245
[(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 71697316
[(1S,3aS,4R,6R,6aR)-4-methoxy-3a-methyl-3-oxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxymethyl)-6,6a-dihydro-1H-furo[3,4-c]furan-1-yl]methyl 2,2-dimethylpropanoate
CID 10929065

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate (CID 10811118) is [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1C/C(=C\SC(=O)SC)[C@@H]2[C@@H](COC(=O)C(C)(C)C)OC(=O)[C@@]21C.
What is the InChIKey of [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ITMSRGYIKMOGLH-UTCDFKSOSA-N. The full InChI is InChI=1S/C18H26O6S2/c1-17(2,3)14(19)23-8-11-13-10(9-26-16(21)25-6)7-12(22-5)18(13,4)15(20)24-11/h9,11-13H,7-8H2,1-6H3/b10-9+/t11-,12-,13-,18-/m1/s1.
What are the key properties of [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate?
[(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 402.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,4R,6E,6aR)-4-methoxy-3a-methyl-6-(methylsulfanylcarbonylsulfanylmethylidene)-3-oxo-1,4,5,6a-tetrahydrocyclopenta[c]furan-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10811118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).