(3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene

C9H16O2S — CID 14310370

IUPAC(3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene
SMILESCOC1(OC)C[C@H]2CSC[C@H]2C1
InChIInChI=1S/C9H16O2S/c1-10-9(11-2)3-7-5-12-6-8(7)4-9/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyZOXZJIUORLAQRZ-OCAPTIKFSA-N
MW188.29 g/mol
LogP1.75
Rot. Bonds2

About (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene

(3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene (PubChem CID 14310370) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene.

Molecular Properties

Compound Name(3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene
PubChem CID14310370
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene
SMILESCOC1(OC)C[C@H]2CSC[C@H]2C1
InChIInChI=1S/C9H16O2S/c1-10-9(11-2)3-7-5-12-6-8(7)4-9/h7-8H,3-6H2,1-2H3/t7-,8+
InChIKeyZOXZJIUORLAQRZ-OCAPTIKFSA-N
XLogP1.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene?
The IUPAC name of (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene (CID 14310370) is (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene.
What is the SMILES notation for (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene?
The canonical SMILES for (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene is COC1(OC)C[C@H]2CSC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene?
The InChIKey is ZOXZJIUORLAQRZ-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H16O2S/c1-10-9(11-2)3-7-5-12-6-8(7)4-9/h7-8H,3-6H2,1-2H3/t7-,8+.
What are the key properties of (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene?
(3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene has a molecular weight of 188.29 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]thiophene is sourced from PubChem (CID 14310370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).