ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate

C18H22O5S — CID 54720162

IUPACethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CSc1ccccc1
InChIInChI=1S/C18H22O5S/c1-4-21-17(20)13-12(10-24-11-8-6-5-7-9-11)15-16(14(13)19)23-18(2,3)22-15/h5-9,12,15-16,19H,4,10H2,1-3H3/t12-,15+,16-/m0/s1
InChIKeyFZFBDNWHXXQVFG-MAZHCROVSA-N
MW350.44 g/mol
LogP3.30
Rot. Bonds5

About ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate

ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate (PubChem CID 54720162) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
PubChem CID54720162
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Nameethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate
SMILESCCOC(=O)C1=C(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CSc1ccccc1
InChIInChI=1S/C18H22O5S/c1-4-21-17(20)13-12(10-24-11-8-6-5-7-9-11)15-16(14(13)19)23-18(2,3)22-15/h5-9,12,15-16,19H,4,10H2,1-3H3/t12-,15+,16-/m0/s1
InChIKeyFZFBDNWHXXQVFG-MAZHCROVSA-N
XLogP3.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate with MolForge

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Related Compounds

methyl (3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761566
methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761567
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519
(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
CID 11373029
methyl (3aS,4R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630146
methyl (3aS,4S,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630147
methyl (3aS,4S,5R,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 14630149
methyl (3aS,4S,5S,7aS)-2,2-dimethyl-4-phenylsulfanyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761570
(3S,4S,5R)-4-hydroxy-3-[(1S)-2-hydroxy-1-phenylsulfanylethyl]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 46834003

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The IUPAC name of ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate (CID 54720162) is ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The canonical SMILES for ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate is CCOC(=O)C1=C(O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CSc1ccccc1.
What is the InChIKey of ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
The InChIKey is FZFBDNWHXXQVFG-MAZHCROVSA-N. The full InChI is InChI=1S/C18H22O5S/c1-4-21-17(20)13-12(10-24-11-8-6-5-7-9-11)15-16(14(13)19)23-18(2,3)22-15/h5-9,12,15-16,19H,4,10H2,1-3H3/t12-,15+,16-/m0/s1.
What are the key properties of ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate?
ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-6-(phenylsulfanylmethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-5-carboxylate is sourced from PubChem (CID 54720162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).