methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate

C16H20O5S — CID 15395818

IUPACmethyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H]2CCC[C@@H]2[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O5S/c1-20-15(17)10-14-16(12-8-5-9-13(12)21-14)22(18,19)11-6-3-2-4-7-11/h2-4,6-7,12-14,16H,5,8-10H2,1H3/t12-,13+,14-,16+/m0/s1
InChIKeyWTXQTCSTDLOZSF-KNCOVGOOSA-N
MW324.40 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate

methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate (PubChem CID 15395818) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate
PubChem CID15395818
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Namemethyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@@H]2CCC[C@@H]2[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O5S/c1-20-15(17)10-14-16(12-8-5-9-13(12)21-14)22(18,19)11-6-3-2-4-7-11/h2-4,6-7,12-14,16H,5,8-10H2,1H3/t12-,13+,14-,16+/m0/s1
InChIKeyWTXQTCSTDLOZSF-KNCOVGOOSA-N
XLogP1.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate with MolForge

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
13-[3-(Benzenesulfonyl)-2-methylpropyl]-oxacyclotridecan-2-one
CID 20456628
4-(Benzenesulfonyl)-5-(2-methylpropyl)oxolan-2-one
CID 13865190
4-(Benzenesulfonyl)-5-cyclohexyloxolan-2-one
CID 13865191
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate (CID 15395818) is methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate is COC(=O)C[C@@H]1O[C@@H]2CCC[C@@H]2[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate?
The InChIKey is WTXQTCSTDLOZSF-KNCOVGOOSA-N. The full InChI is InChI=1S/C16H20O5S/c1-20-15(17)10-14-16(12-8-5-9-13(12)21-14)22(18,19)11-6-3-2-4-7-11/h2-4,6-7,12-14,16H,5,8-10H2,1H3/t12-,13+,14-,16+/m0/s1.
What are the key properties of methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate?
methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate has a molecular weight of 324.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R,3aS,6aR)-3-(benzenesulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]acetate is sourced from PubChem (CID 15395818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).