1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol

C11H18O3 — CID 67696913

IUPAC1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol
SMILESCC1(O)CCC2CC3(CC21)OCCO3
InChIInChI=1S/C11H18O3/c1-10(12)3-2-8-6-11(7-9(8)10)13-4-5-14-11/h8-9,12H,2-7H2,1H3
InChIKeyZIEBYUNAYZPGOB-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.30
Rot. Bonds

About 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol

1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol (PubChem CID 67696913) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol.

Molecular Properties

Compound Name1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol
PubChem CID67696913
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol
SMILESCC1(O)CCC2CC3(CC21)OCCO3
InChIInChI=1S/C11H18O3/c1-10(12)3-2-8-6-11(7-9(8)10)13-4-5-14-11/h8-9,12H,2-7H2,1H3
InChIKeyZIEBYUNAYZPGOB-UHFFFAOYSA-N
XLogP1.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1'R,2'S,3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
CID 90682014
2-((3-Hydroxy-2,2,3,4-tetramethylcyclopentyl)methyl)-1,3-dioxolan
CID 21603908
(3aS,3bR,6aS,7S,7aS)-3a,5,5-trimethylspiro[1,2,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-7-ol
CID 13967840
[(2'R,3'S,3'aS,6'aS)-3'-hydroxyspiro[1,3-dioxolane-2,6'-2,3,3a,4,5,6a-hexahydro-1H-pentalene]-2'-yl]methyl acetate
CID 162411278
CID 162412663
CID 162412663
(R)-1-((3aR,5R,6R,6aR)-3a-(2-hydroxyethyl)-5,6-dimethylhexahydro-2H-spiro[pentalene-1,2'-[1,3]dioxolan]-6-yl)pent-3-yn-1-ol
CID 164889759
2,2-Dimethyl-3a,3b,4,5,6,6a,7,7a-octahydropentaleno[1,2-d][1,3]dioxol-5-ol
CID 356025
CID 12996076
CID 12996076
(5,5-Dimethylspiro[1,3,3a,4,6,6a-hexahydropentalene-2,2'-1,3-dioxolane]-1-yl)methanol
CID 14061438
(3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol
CID 15807767
6-Hydroxymethyl-1-methoxy-2-oxatricyclo(5.2.1.0(4,10))decane
CID 101621277
(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

Frequently Asked Questions

What is the IUPAC name of 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol?
The IUPAC name of 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol (CID 67696913) is 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol.
What is the SMILES notation for 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol?
The canonical SMILES for 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol is CC1(O)CCC2CC3(CC21)OCCO3.
What is the InChIKey of 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol?
The InChIKey is ZIEBYUNAYZPGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-10(12)3-2-8-6-11(7-9(8)10)13-4-5-14-11/h8-9,12H,2-7H2,1H3.
What are the key properties of 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol?
1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol has a molecular weight of 198.26 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydropentalene]-1'-ol is sourced from PubChem (CID 67696913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).