2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

C13H22O3 — CID 12581341

IUPAC2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCC1C(O)CC2C1CC21OCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-9-10-8-13(15-5-6-16-13)11(10)7-12(9)14/h9-12,14H,2-8H2,1H3
InChIKeyUVBBVVUEZAEEJA-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.94
Rot. Bonds3

About 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol

2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (PubChem CID 12581341) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.

Molecular Properties

Compound Name2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
PubChem CID12581341
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
SMILESCCCCC1C(O)CC2C1CC21OCCO1
InChIInChI=1S/C13H22O3/c1-2-3-4-9-10-8-13(15-5-6-16-13)11(10)7-12(9)14/h9-12,14H,2-8H2,1H3
InChIKeyUVBBVVUEZAEEJA-UHFFFAOYSA-N
XLogP1.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1r,3r,4s)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143308
(1r,3r,4r)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143309
(1r,3s,4r)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143310
(1r,3s,4s)-2-((3-Hydroxy-2,2,4-trimethylcyclopentyl)methyl)-1,3-dioxolan
CID 15143311
(1S)-1-[(1R,2R,4S)-2-(hydroxymethyl)-3,3-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopentyl]ethanol
CID 154720137
(1'S,2'S,3'aS,6'aR)-1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 130763756
2'-(3-Hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
CID 12581353
3'-(3-Hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 12581358
3'-(3-Hydroxydodec-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259277
3'-(3-Hydroxyhept-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259279
2'-[3-[Tert-butyl(dimethyl)silyl]oxy-6-ethyloctyl]spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol
CID 20259286
3'-(6-Ethyl-3-hydroxyoct-1-ynyl)spiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-2'-ol
CID 20259297

Frequently Asked Questions

What is the IUPAC name of 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The IUPAC name of 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol (CID 12581341) is 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol.
What is the SMILES notation for 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The canonical SMILES for 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is CCCCC1C(O)CC2C1CC21OCCO1.
What is the InChIKey of 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
The InChIKey is UVBBVVUEZAEEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-3-4-9-10-8-13(15-5-6-16-13)11(10)7-12(9)14/h9-12,14H,2-8H2,1H3.
What are the key properties of 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol?
2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol has a molecular weight of 226.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-butylspiro[1,3-dioxolane-2,6'-bicyclo[3.2.0]heptane]-3'-ol is sourced from PubChem (CID 12581341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).