(5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol

C13H22O3 — CID 14061438

IUPAC(5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol
SMILESCC1(C)CC2CC3(OCCO3)C(CO)C2C1
InChIInChI=1S/C13H22O3/c1-12(2)5-9-6-13(15-3-4-16-13)11(8-14)10(9)7-12/h9-11,14H,3-8H2,1-2H3
InChIKeyXZNJPFUCSJLAQL-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.79
Rot. Bonds1

About (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol

(5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol (PubChem CID 14061438) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol.

Molecular Properties

Compound Name(5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol
PubChem CID14061438
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol
SMILESCC1(C)CC2CC3(OCCO3)C(CO)C2C1
InChIInChI=1S/C13H22O3/c1-12(2)5-9-6-13(15-3-4-16-13)11(8-14)10(9)7-12/h9-11,14H,3-8H2,1-2H3
InChIKeyXZNJPFUCSJLAQL-UHFFFAOYSA-N
XLogP1.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol
CID 90682008
(2-Fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-yl)methanol
CID 134579834
(3aS,3bS,4S,6aR,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-4-ol
CID 134906382
(3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol
CID 15807767
(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
3'-methylspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]
CID 18682713
2,3a,6a-Trimethylspiro[1,3,4,6-tetrahydropentalene-5,2'-1,3-dioxolane]-2-ol
CID 18723432
[(4R)-1'-ethyl-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl]methanol
CID 53963308
(1'-Ethyl-7',7'-dimethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]-4-yl)methanol
CID 53963309
(2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 59897409
1'-Methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol
CID 67696913
(1'R,2'R,3'aS,6'aR)-1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
CID 70404466

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol?
The IUPAC name of (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol (CID 14061438) is (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol.
What is the SMILES notation for (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol?
The canonical SMILES for (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol is CC1(C)CC2CC3(OCCO3)C(CO)C2C1.
What is the InChIKey of (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol?
The InChIKey is XZNJPFUCSJLAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2)5-9-6-13(15-3-4-16-13)11(8-14)10(9)7-12/h9-11,14H,3-8H2,1-2H3.
What are the key properties of (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol?
(5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol has a molecular weight of 226.32 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol is sourced from PubChem (CID 14061438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).