[(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate

C17H24O5S — CID 10640909

IUPAC[(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)[C@@H](C)[C@@]3(O)CCO[C@@]23C)cc1
InChIInChI=1S/C17H24O5S/c1-11-5-7-14(8-6-11)23(19,20)22-15-12(2)13(3)17(18)9-10-21-16(15,17)4/h5-8,12-13,15,18H,9-10H2,1-4H3/t12-,13+,15-,16-,17-/m0/s1
InChIKeyPCDAYASVHBESTA-KUHBDSFDSA-N
MW340.44 g/mol
LogP2.26
Rot. Bonds3

About [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate

[(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate (PubChem CID 10640909) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate
PubChem CID10640909
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name[(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)[C@@H](C)[C@@]3(O)CCO[C@@]23C)cc1
InChIInChI=1S/C17H24O5S/c1-11-5-7-14(8-6-11)23(19,20)22-15-12(2)13(3)17(18)9-10-21-16(15,17)4/h5-8,12-13,15,18H,9-10H2,1-4H3/t12-,13+,15-,16-,17-/m0/s1
InChIKeyPCDAYASVHBESTA-KUHBDSFDSA-N
XLogP2.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate (CID 10640909) is [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](C)[C@@H](C)[C@@]3(O)CCO[C@@]23C)cc1.
What is the InChIKey of [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate?
The InChIKey is PCDAYASVHBESTA-KUHBDSFDSA-N. The full InChI is InChI=1S/C17H24O5S/c1-11-5-7-14(8-6-11)23(19,20)22-15-12(2)13(3)17(18)9-10-21-16(15,17)4/h5-8,12-13,15,18H,9-10H2,1-4H3/t12-,13+,15-,16-,17-/m0/s1.
What are the key properties of [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate?
[(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate has a molecular weight of 340.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6S,6aS)-3a-hydroxy-4,5,6a-trimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-6-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10640909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).