1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol

C10H18O3 — CID 58049057

IUPAC1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol
SMILESCC[C@@H]1O[C@@]2(C(C)O)CO[C@@H]1[C@@H]2C
InChIInChI=1S/C10H18O3/c1-4-8-9-6(2)10(13-8,5-12-9)7(3)11/h6-9,11H,4-5H2,1-3H3/t6-,7?,8-,9+,10-/m0/s1
InChIKeyQQRKIYSAJHJWGH-UEQANZGTSA-N
MW186.25 g/mol
LogP0.95
Rot. Bonds2

About 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol

1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol (PubChem CID 58049057) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol.

Molecular Properties

Compound Name1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol
PubChem CID58049057
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol
SMILESCC[C@@H]1O[C@@]2(C(C)O)CO[C@@H]1[C@@H]2C
InChIInChI=1S/C10H18O3/c1-4-8-9-6(2)10(13-8,5-12-9)7(3)11/h6-9,11H,4-5H2,1-3H3/t6-,7?,8-,9+,10-/m0/s1
InChIKeyQQRKIYSAJHJWGH-UEQANZGTSA-N
XLogP0.95
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol with MolForge

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Related Compounds

(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol
CID 122196278
(2S,3S,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
CID 101057040
(2S,3R,6S)-6-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-[(6R,10R)-2-[(2R,5R)-5-[(6R,10R)-2-hydroxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]oxan-3-ol
CID 163191919
1-[6-[2-[2-[5-(2-Hydroxy-6,10,14-trimethylpentadecan-2-yl)oxolan-2-yl]-6,10,14-trimethylpentadecan-2-yl]oxy-6,10,14-trimethylpentadecan-2-yl]-2-methyl-2-(4,8,12-trimethyltridecyl)oxan-3-yl]oxy-2-methylhexane-2,3-diol
CID 163192515
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CID 91540861
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CID 73309466
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CID 46243138
(2R,5R,6R,7S,8R,10R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecane-7,10-diol
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(2R,3S,5S)-2-[4-[(2S,3S,5S)-2-(hydroxymethyl)-5-tritiooxolan-3-yl]butyl]-5-tritiooxolan-3-ol
CID 135013728
(1R,2S,5S,7R)-1,5,7-trimethyl-8-oxabicyclo[3.2.1]octane-2,7-diol
CID 139089673

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol?
The IUPAC name of 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol (CID 58049057) is 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol.
What is the SMILES notation for 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol?
The canonical SMILES for 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol is CC[C@@H]1O[C@@]2(C(C)O)CO[C@@H]1[C@@H]2C.
What is the InChIKey of 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol?
The InChIKey is QQRKIYSAJHJWGH-UEQANZGTSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-8-9-6(2)10(13-8,5-12-9)7(3)11/h6-9,11H,4-5H2,1-3H3/t6-,7?,8-,9+,10-/m0/s1.
What are the key properties of 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol?
1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol has a molecular weight of 186.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4R,7S)-3-ethyl-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]ethanol is sourced from PubChem (CID 58049057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).