(1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol

C19H34O4 — CID 91573902

IUPAC(1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol
SMILESCC[C@@H]1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O
InChIInChI=1S/C19H34O4/c1-8-14-17(10(3)9(2)12(5)21-14)23-18-11(4)15-16(13(6)22-18)19(15,7)20/h9-18,20H,8H2,1-7H3/t9?,10?,11?,12-,13?,14+,15-,16-,17+,18-,19?/m1/s1
InChIKeyXDTYZJODSIHDSL-UMJRNCRJSA-N
MW326.48 g/mol
LogP3.22
Rot. Bonds3

About (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol

(1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol (PubChem CID 91573902) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol.

Molecular Properties

Compound Name(1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol
PubChem CID91573902
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name(1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol
SMILESCC[C@@H]1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O
InChIInChI=1S/C19H34O4/c1-8-14-17(10(3)9(2)12(5)21-14)23-18-11(4)15-16(13(6)22-18)19(15,7)20/h9-18,20H,8H2,1-7H3/t9?,10?,11?,12-,13?,14+,15-,16-,17+,18-,19?/m1/s1
InChIKeyXDTYZJODSIHDSL-UMJRNCRJSA-N
XLogP3.22
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S,6S)-6-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 91414509
2-ethyl-3-[6-ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxane
CID 22974905
(2S,3S,6S)-2-ethyl-3-[(2R,5S,6S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxane
CID 90909875
(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
(2S,4R,5S)-2-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-6-(hydroxymethyl)-3-methyl-5-[(2S,5S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxan-4-ol
CID 157473119
(3S,6R)-6-[(3R,4R,6S)-6-[[(1S,4R,6S)-4-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 59042946
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690
1-[(3R,5S,6R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 162174979
actinium;(2S,5S,6S)-2-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(hydroxymethyl)-4-methyloxane-3,5-diol
CID 59042947
actinium;(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(2R,3S,6S)-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044812
2-ethyl-3-methoxy-4,5,6-trimethyloxane
CID 20632118
(3S,5S,6R)-2-ethyl-3-methoxy-4,5,6-trimethyloxane
CID 159477864

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol?
The IUPAC name of (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol (CID 91573902) is (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol.
What is the SMILES notation for (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol?
The canonical SMILES for (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol is CC[C@@H]1O[C@H](C)C(C)C(C)[C@@H]1O[C@H]1OC(C)[C@@H]2[C@@H](C1C)C2(C)O.
What is the InChIKey of (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol?
The InChIKey is XDTYZJODSIHDSL-UMJRNCRJSA-N. The full InChI is InChI=1S/C19H34O4/c1-8-14-17(10(3)9(2)12(5)21-14)23-18-11(4)15-16(13(6)22-18)19(15,7)20/h9-18,20H,8H2,1-7H3/t9?,10?,11?,12-,13?,14+,15-,16-,17+,18-,19?/m1/s1.
What are the key properties of (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol?
(1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol has a molecular weight of 326.48 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-4-[(2S,3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,5,7-trimethyl-3-oxabicyclo[4.1.0]heptan-7-ol is sourced from PubChem (CID 91573902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).