(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

C17H30O4 — CID 101040022

IUPAC(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCCC(O)[C@@]12O[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)17-15(21-17)13(2)20-16(17)19/h13-15,18H,3-12H2,1-2H3/t13-,14?,15-,17-/m1/s1
InChIKeyAJZAZBRZLUFYRS-JTRQHRHOSA-N
MW298.42 g/mol
LogP3.35
Rot. Bonds11

About (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 101040022) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID101040022
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCCCCCCCCCCCC(O)[C@@]12O[C@@H]1[C@@H](C)OC2=O
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)17-15(21-17)13(2)20-16(17)19/h13-15,18H,3-12H2,1-2H3/t13-,14?,15-,17-/m1/s1
InChIKeyAJZAZBRZLUFYRS-JTRQHRHOSA-N
XLogP3.35
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-[(1R)-1-hydroxynonyl]-2-methyl-2H-furan-5-one
CID 122661318
3-ethyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 14852567
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707
3-(1-hydroxytridecyl)-2-methyl-2H-furan-5-one
CID 19385051
(5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-one
CID 11748091
(1S)-1-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]hexan-1-ol
CID 101062225
(1R)-1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)nonadecan-1-ol
CID 69074201
1-[(2S,3S)-3-methyloxiran-2-yl]heptan-1-ol
CID 101093236
1,3,5-tris(1-hydroxydecyl)-1,3,5-triazinane-2,4,6-trione
CID 139814368
(1R)-1-[(1R)-1-methyl-2-methylidenecyclopropyl]heptan-1-ol
CID 11041373
(3S,4S)-3-but-2-enyl-4-(2-hydroxytridecyl)oxetan-2-one
CID 173349382
(6S)-6-[(1R)-1-hydroxyheptyl]oxan-2-one
CID 102407446

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 101040022) is (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is CCCCCCCCCCCC(O)[C@@]12O[C@@H]1[C@@H](C)OC2=O.
What is the InChIKey of (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is AJZAZBRZLUFYRS-JTRQHRHOSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-12-14(18)17-15(21-17)13(2)20-16(17)19/h13-15,18H,3-12H2,1-2H3/t13-,14?,15-,17-/m1/s1.
What are the key properties of (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 298.42 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 101040022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).