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

C13H22O3 — CID 15807767

IUPAC(3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol
SMILESC[C@@H]1CC[C@]2(C3(C)OCCO3)CCC[C@]12O
InChIInChI=1S/C13H22O3/c1-10-4-7-12(5-3-6-13(10,12)14)11(2)15-8-9-16-11/h10,14H,3-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeySKCNEWOSTHAPLB-WXHSDQCUSA-N
MW226.32 g/mol
LogP2.08
Rot. Bonds1

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

(3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol (PubChem CID 15807767) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol
PubChem CID15807767
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol
SMILESC[C@@H]1CC[C@]2(C3(C)OCCO3)CCC[C@]12O
InChIInChI=1S/C13H22O3/c1-10-4-7-12(5-3-6-13(10,12)14)11(2)15-8-9-16-11/h10,14H,3-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeySKCNEWOSTHAPLB-WXHSDQCUSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The IUPAC name of (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol (CID 15807767) is (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol.
What is the SMILES notation for (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The canonical SMILES for (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol is C[C@@H]1CC[C@]2(C3(C)OCCO3)CCC[C@]12O.
What is the InChIKey of (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol?
The InChIKey is SKCNEWOSTHAPLB-WXHSDQCUSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-4-7-12(5-3-6-13(10,12)14)11(2)15-8-9-16-11/h10,14H,3-9H2,1-2H3/t10-,12+,13+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol?
(3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol has a molecular weight of 226.32 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-methyl-6a-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,4,5,6-hexahydropentalen-3a-ol is sourced from PubChem (CID 15807767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).