(1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

C14H24O5 — CID 14489264

IUPAC(1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCOCCOCOC(C)(C)[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C14H24O5/c1-13(2)9-10(13)12(15)19-11(9)14(3,4)18-8-17-7-6-16-5/h9-11H,6-8H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyHPTDQGSIQCELKO-OUAUKWLOSA-N
MW272.34 g/mol
LogP1.60
Rot. Bonds7

About (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 14489264) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID14489264
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCOCCOCOC(C)(C)[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C
InChIInChI=1S/C14H24O5/c1-13(2)9-10(13)12(15)19-11(9)14(3,4)18-8-17-7-6-16-5/h9-11H,6-8H2,1-5H3/t9-,10+,11-/m1/s1
InChIKeyHPTDQGSIQCELKO-OUAUKWLOSA-N
XLogP1.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 2-[(1R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-1-methylcyclopropyl]acetate
CID 166524968
trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
trans-methyl (1R,3R)-3-[(4R)-5,5-dimethyl-2-sulfanylidene-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 11196204
(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
trans-methyl (1R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 14014235
(1S,2S,6S,11R,14R)-14-methoxy-11-methyl-3,15-dioxatricyclo[9.4.0.02,6]pentadecane-4,9-dione
CID 15276056
ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 22806638
(1R,cis)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-ylmethyl)-cyclopropanecarboxyic acid
CID 54153659
(1R)-2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 70591913
4,6-Diethyl-2-methoxy-1,3,9-trioxaspiro[4.5]decan-8-one
CID 71045023
2-Ethoxy-4,4,6-triethyl-10-methyl-1,3,9-trioxaspiro[4.5]decan-8-one
CID 71045027
2,12-Diethyl-5,9,11,13-tetraoxatricyclo[8.2.1.01,6]tridecan-4-one
CID 71045094

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 14489264) is (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is COCCOCOC(C)(C)[C@@H]1OC(=O)[C@@H]2[C@H]1C2(C)C.
What is the InChIKey of (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is HPTDQGSIQCELKO-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H24O5/c1-13(2)9-10(13)12(15)19-11(9)14(3,4)18-8-17-7-6-16-5/h9-11H,6-8H2,1-5H3/t9-,10+,11-/m1/s1.
What are the key properties of (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 272.34 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-[2-(2-methoxyethoxymethoxy)propan-2-yl]-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 14489264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).