5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]

C12H18O3 — CID 167120554

IUPAC5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESCCOC1=CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C12H18O3/c1-2-13-11-5-9-7-12(8-10(9)6-11)14-3-4-15-12/h5,9-10H,2-4,6-8H2,1H3
InChIKeyJSOCMHCVONVFAE-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.08
Rot. Bonds2

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

5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (PubChem CID 167120554) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].

Molecular Properties

Compound Name5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
PubChem CID167120554
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
SMILESCCOC1=CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C12H18O3/c1-2-13-11-5-9-7-12(8-10(9)6-11)14-3-4-15-12/h5,9-10H,2-4,6-8H2,1H3
InChIKeyJSOCMHCVONVFAE-UHFFFAOYSA-N
XLogP2.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The IUPAC name of 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] (CID 167120554) is 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene].
What is the SMILES notation for 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The canonical SMILES for 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is CCOC1=CC2CC3(CC2C1)OCCO3.
What is the InChIKey of 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
The InChIKey is JSOCMHCVONVFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-13-11-5-9-7-12(8-10(9)6-11)14-3-4-15-12/h5,9-10H,2-4,6-8H2,1H3.
What are the key properties of 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]?
5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] has a molecular weight of 210.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-ethoxyspiro[1,3-dioxolane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene] is sourced from PubChem (CID 167120554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).