(2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

C12H20O3 — CID 59897409

IUPAC(2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESC[C@@H]1C[C@@H]2C[C@@H](O)C[C@@H]2[C@H]1C1OCCO1
InChIInChI=1S/C12H20O3/c1-7-4-8-5-9(13)6-10(8)11(7)12-14-2-3-15-12/h7-13H,2-6H2,1H3/t7-,8-,9-,10+,11+/m1/s1
InChIKeyIQSXJLXSISUTDB-APLZJWDSSA-N
MW212.29 g/mol
LogP1.40
Rot. Bonds1

About (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

(2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol (PubChem CID 59897409) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
PubChem CID59897409
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
SMILESC[C@@H]1C[C@@H]2C[C@@H](O)C[C@@H]2[C@H]1C1OCCO1
InChIInChI=1S/C12H20O3/c1-7-4-8-5-9(13)6-10(8)11(7)12-14-2-3-15-12/h7-13H,2-6H2,1H3/t7-,8-,9-,10+,11+/m1/s1
InChIKeyIQSXJLXSISUTDB-APLZJWDSSA-N
XLogP1.40
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol with MolForge

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Related Compounds

2-((3-Hydroxy-2,2,3,4-tetramethylcyclopentyl)methyl)-1,3-dioxolan
CID 21603908
(2-Fluorospiro[1,3,3a,4,6,6a-hexahydropentalene-5,2'-1,3-dioxolane]-2-yl)methanol
CID 134579834
(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
(1'R,3'aR,9'R,9'aR)-1',8',8'-trimethylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7,9,9a-octahydro-1H-cyclopenta[8]annulene]-9'-ol
CID 139057880
(4aR,5aS,8aR,8bR)-spiro[1,2,4,4a,5,5a,7,8,8a,8b-decahydropentaleno[2,1-c]pyran-6,2'-1,3-dioxolane]-2-ol
CID 162410989
[(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
(3'aalpha,4'alpha,5'beta,6'aalpha)-Hexahydro-5'-((tetrahydro-2H-pyran-2-yl)oxy)spiro(1,3-dioxolane-2,2'(1'H)-pentalene)-4-methanol
CID 56843599
(3'aa,4'a,5',6'aa)-hexahydro-5'-[(tetrahydro-2H-pyran-2-yl)oxy]spiro[1,3-dioxolane-2,2'(1'H)-pentalene]-4-methanol
CID 76419601

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The IUPAC name of (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) is (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol.
What is the SMILES notation for (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The canonical SMILES for (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is C[C@@H]1C[C@@H]2C[C@@H](O)C[C@@H]2[C@H]1C1OCCO1.
What is the InChIKey of (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
The InChIKey is IQSXJLXSISUTDB-APLZJWDSSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-4-8-5-9(13)6-10(8)11(7)12-14-2-3-15-12/h7-13H,2-6H2,1H3/t7-,8-,9-,10+,11+/m1/s1.
What are the key properties of (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol?
(2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol has a molecular weight of 212.29 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4S,5R,6aR)-4-(1,3-dioxolan-2-yl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol is sourced from PubChem (CID 59897409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).