(2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one

C18H32O4 — CID 159666975

IUPAC(2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESC[C@@H]1CCCC1(O)CCCO.C[C@@H]1CCCC12CCC(=O)O2
InChIInChI=1S/C9H14O2.C9H18O2/c1-7-3-2-5-9(7)6-4-8(10)11-9;1-8-4-2-5-9(8,11)6-3-7-10/h7H,2-6H2,1H3;8,10-11H,2-7H2,1H3/t7-,9?;8-,9?/m11/s1
InChIKeyMTNLNZUOOLTYNE-CGAIJAMKSA-N
MW312.45 g/mol
LogP3.19
Rot. Bonds3

About (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one

(2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one (PubChem CID 159666975) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one
PubChem CID159666975
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one
SMILESC[C@@H]1CCCC1(O)CCCO.C[C@@H]1CCCC12CCC(=O)O2
InChIInChI=1S/C9H14O2.C9H18O2/c1-7-3-2-5-9(7)6-4-8(10)11-9;1-8-4-2-5-9(8,11)6-3-7-10/h7H,2-6H2,1H3;8,10-11H,2-7H2,1H3/t7-,9?;8-,9?/m11/s1
InChIKeyMTNLNZUOOLTYNE-CGAIJAMKSA-N
XLogP3.19
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one (CID 159666975) is (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one is C[C@@H]1CCCC1(O)CCCO.C[C@@H]1CCCC12CCC(=O)O2.
What is the InChIKey of (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is MTNLNZUOOLTYNE-CGAIJAMKSA-N. The full InChI is InChI=1S/C9H14O2.C9H18O2/c1-7-3-2-5-9(7)6-4-8(10)11-9;1-8-4-2-5-9(8,11)6-3-7-10/h7H,2-6H2,1H3;8,10-11H,2-7H2,1H3/t7-,9?;8-,9?/m11/s1.
What are the key properties of (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one?
(2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 312.45 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-hydroxypropyl)-2-methylcyclopentan-1-ol;(9R)-9-methyl-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 159666975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).