2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol

C11H18O4 — CID 85316658

IUPAC2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol
SMILESOCC1(O)CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C11H18O4/c12-7-10(13)3-8-5-11(6-9(8)4-10)14-1-2-15-11/h8-9,12-13H,1-7H2
InChIKeyYCEBKKKGKFACTJ-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.27
Rot. Bonds1

About 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol

2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol (PubChem CID 85316658) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol
PubChem CID85316658
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol
SMILESOCC1(O)CC2CC3(CC2C1)OCCO3
InChIInChI=1S/C11H18O4/c12-7-10(13)3-8-5-11(6-9(8)4-10)14-1-2-15-11/h8-9,12-13H,1-7H2
InChIKeyYCEBKKKGKFACTJ-UHFFFAOYSA-N
XLogP0.27
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
The IUPAC name of 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol (CID 85316658) is 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol.
What is the SMILES notation for 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
The canonical SMILES for 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol is OCC1(O)CC2CC3(CC2C1)OCCO3.
What is the InChIKey of 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
The InChIKey is YCEBKKKGKFACTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c12-7-10(13)3-8-5-11(6-9(8)4-10)14-1-2-15-11/h8-9,12-13H,1-7H2.
What are the key properties of 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol?
2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol has a molecular weight of 214.26 g/mol, XLogP of 0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)spiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-ol is sourced from PubChem (CID 85316658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).