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

C9H16O3 — CID 131850276

IUPAC(3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan
SMILESCOC1(OC)C[C@@H]2COC[C@H]2C1
InChIInChI=1S/C9H16O3/c1-10-9(11-2)3-7-5-12-6-8(7)4-9/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyHRHILHKBOBJSCY-HTQZYQBOSA-N
MW172.22 g/mol
LogP1.03
Rot. Bonds2

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

(3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan (PubChem CID 131850276) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan.

Molecular Properties

Compound Name(3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan
PubChem CID131850276
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan
SMILESCOC1(OC)C[C@@H]2COC[C@H]2C1
InChIInChI=1S/C9H16O3/c1-10-9(11-2)3-7-5-12-6-8(7)4-9/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyHRHILHKBOBJSCY-HTQZYQBOSA-N
XLogP1.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.03
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 (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan?
The IUPAC name of (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan (CID 131850276) is (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan.
What is the SMILES notation for (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan?
The canonical SMILES for (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan is COC1(OC)C[C@@H]2COC[C@H]2C1.
What is the InChIKey of (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan?
The InChIKey is HRHILHKBOBJSCY-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16O3/c1-10-9(11-2)3-7-5-12-6-8(7)4-9/h7-8H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan?
(3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan has a molecular weight of 172.22 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5,5-dimethoxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan is sourced from PubChem (CID 131850276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).