(3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol

C21H40O5 — CID 173205948

IUPAC(3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
SMILESCCCCCCCCCCCCO[C@H]1[C@@H]([C@@H](C)O)OC2(O)[C@@H]1OC2(C)C
InChIInChI=1S/C21H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-24-18-17(16(2)22)25-21(23)19(18)26-20(21,3)4/h16-19,22-23H,5-15H2,1-4H3/t16-,17-,18+,19-,21?/m1/s1
InChIKeyKPSWTWKAWCNGTK-AVPDHNOJSA-N
MW372.55 g/mol
LogP3.94
Rot. Bonds13

About (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol

(3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol (PubChem CID 173205948) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol.

Molecular Properties

Compound Name(3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
PubChem CID173205948
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name(3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol
SMILESCCCCCCCCCCCCO[C@H]1[C@@H]([C@@H](C)O)OC2(O)[C@@H]1OC2(C)C
InChIInChI=1S/C21H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-24-18-17(16(2)22)25-21(23)19(18)26-20(21,3)4/h16-19,22-23H,5-15H2,1-4H3/t16-,17-,18+,19-,21?/m1/s1
InChIKeyKPSWTWKAWCNGTK-AVPDHNOJSA-N
XLogP3.94
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol with MolForge

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Related Compounds

1-(3-heptoxyoxolan-2-yl)ethanol;methane;propane-2,2-diol
CID 142954615
(2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]oxolane-2,4-diol
CID 70171890
(1S)-1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-heptylsulfanylethanol
CID 58753419
(1R)-1-[(3aS,4R,6R,6aS)-2,2-dimethyl-4-(1-nonoxypropoxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 67821016
(2S)-2-methyl-6-tetradecoxyoxan-3-ol
CID 144591243
sodium (2S,3R,4S,5S)-3-decoxy-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-olate
CID 70171889
heptoxycyclopropane
CID 54099544
3-heptoxy-2,2-dimethylcyclobutan-1-amine
CID 66359446
1-heptacontoxyethanol
CID 169098461
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
3-methylbutan-2-yloxy(tridecoxy)methanol
CID 172566748
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
The IUPAC name of (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol (CID 173205948) is (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol.
What is the SMILES notation for (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
The canonical SMILES for (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol is CCCCCCCCCCCCO[C@H]1[C@@H]([C@@H](C)O)OC2(O)[C@@H]1OC2(C)C.
What is the InChIKey of (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
The InChIKey is KPSWTWKAWCNGTK-AVPDHNOJSA-N. The full InChI is InChI=1S/C21H40O5/c1-5-6-7-8-9-10-11-12-13-14-15-24-18-17(16(2)22)25-21(23)19(18)26-20(21,3)4/h16-19,22-23H,5-15H2,1-4H3/t16-,17-,18+,19-,21?/m1/s1.
What are the key properties of (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol?
(3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol has a molecular weight of 372.55 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-dodecoxy-3-[(1R)-1-hydroxyethyl]-7,7-dimethyl-2,6-dioxabicyclo[3.2.0]heptan-1-ol is sourced from PubChem (CID 173205948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).