(1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane

C15H26O3 — CID 135039735

IUPAC(1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane
SMILESCCCCC[C@@]12OC1CC[C@@H]2CC1(C)OCCO1
InChIInChI=1S/C15H26O3/c1-3-4-5-8-15-12(6-7-13(15)18-15)11-14(2)16-9-10-17-14/h12-13H,3-11H2,1-2H3/t12-,13?,15+/m1/s1
InChIKeyHCXSQFLORDGZII-JHIQODARSA-N
MW254.37 g/mol
LogP3.27
Rot. Bonds6

About (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane

(1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane (PubChem CID 135039735) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane
PubChem CID135039735
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane
SMILESCCCCC[C@@]12OC1CC[C@@H]2CC1(C)OCCO1
InChIInChI=1S/C15H26O3/c1-3-4-5-8-15-12(6-7-13(15)18-15)11-14(2)16-9-10-17-14/h12-13H,3-11H2,1-2H3/t12-,13?,15+/m1/s1
InChIKeyHCXSQFLORDGZII-JHIQODARSA-N
XLogP3.27
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane (CID 135039735) is (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane is CCCCC[C@@]12OC1CC[C@@H]2CC1(C)OCCO1.
What is the InChIKey of (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane?
The InChIKey is HCXSQFLORDGZII-JHIQODARSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-4-5-8-15-12(6-7-13(15)18-15)11-14(2)16-9-10-17-14/h12-13H,3-11H2,1-2H3/t12-,13?,15+/m1/s1.
What are the key properties of (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane?
(1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane has a molecular weight of 254.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1-pentyl-6-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 135039735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).