2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

C11H18O3 — CID 76602176

IUPAC2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCOC1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C11H18O3/c1-12-10-4-8-6-11(7-9(8)5-10)13-2-3-14-11/h8-10H,2-7H2,1H3
InChIKeyKQYYZENTJBRZMR-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.56
Rot. Bonds1

About 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]

2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (PubChem CID 76602176) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].

Molecular Properties

Compound Name2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
PubChem CID76602176
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
SMILESCOC1CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C11H18O3/c1-12-10-4-8-6-11(7-9(8)5-10)13-2-3-14-11/h8-10H,2-7H2,1H3
InChIKeyKQYYZENTJBRZMR-UHFFFAOYSA-N
XLogP1.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The IUPAC name of 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] (CID 76602176) is 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene].
What is the SMILES notation for 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The canonical SMILES for 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is COC1CC2CC3(CC2C1)OCCO3.
What is the InChIKey of 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
The InChIKey is KQYYZENTJBRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-12-10-4-8-6-11(7-9(8)5-10)13-2-3-14-11/h8-10H,2-7H2,1H3.
What are the key properties of 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]?
2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] has a molecular weight of 198.26 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methoxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene] is sourced from PubChem (CID 76602176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).