2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol

C40H64O7 — CID 163481628

IUPAC2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC23CC4CC(CC)(C2)CC3(OCC(CC)(CO)COC23CC5CC6(OCC7(CC)COC7)CC(CC)(C2)C563)C4)COC1
InChIInChI=1S/C40H64O7/c1-6-31-11-29-12-36(16-31,37(13-29,17-31)45-27-33(8-3)21-42-22-33)44-25-32(7-2,20-41)26-46-38-14-30-15-39(47-28-34(9-4)23-43-24-34)19-35(10-5,18-38)40(30,38)39/h29-30,41H,6-28H2,1-5H3
InChIKeyCFAWYGCPUUSOME-UHFFFAOYSA-N
MW656.94 g/mol
LogP6.87
Rot. Bonds18

About 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol

2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol (PubChem CID 163481628) has the molecular formula C40H64O7 and a molecular weight of 656.94 g/mol. Its IUPAC name is 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol.

Molecular Properties

Compound Name2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol
PubChem CID163481628
Molecular FormulaC40H64O7
Molecular Weight656.94 g/mol
Exact Mass656.47
IUPAC Name2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC23CC4CC(CC)(C2)CC3(OCC(CC)(CO)COC23CC5CC6(OCC7(CC)COC7)CC(CC)(C2)C563)C4)COC1
InChIInChI=1S/C40H64O7/c1-6-31-11-29-12-36(16-31,37(13-29,17-31)45-27-33(8-3)21-42-22-33)44-25-32(7-2,20-41)26-46-38-14-30-15-39(47-28-34(9-4)23-43-24-34)19-35(10-5,18-38)40(30,38)39/h29-30,41H,6-28H2,1-5H3
InChIKeyCFAWYGCPUUSOME-UHFFFAOYSA-N
XLogP6.87
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.94
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol with MolForge

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Related Compounds

2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752634
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752595
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752639
3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane
CID 23113178
2-[[7-[(3-ethyloxetan-3-yl)methoxy]-1-methyl-2-bicyclo[3.3.1]nonanyl]oxymethyl]-2-[[8-[(3-ethyloxetan-3-yl)methoxy]-1-methyl-3-bicyclo[3.3.1]nonanyl]oxymethyl]butan-1-ol
CID 58752619
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;(3-ethyloxetan-3-yl)methanol;oxetane
CID 157089919
1,3,5-triethyladamantane
CID 21415733
[3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetan-3-yl]methanol
CID 141464010
3-[4,4-bis[(3-ethyloxetan-3-yl)methoxymethyl]hexoxymethyl]-3-ethyloxetane
CID 59940311
(3-ethyloxetan-3-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 90221556
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
3-ethyl-3-[[2-[2-[(3-ethyloxetan-3-yl)methoxy]-2-iodoethoxy]-1-iodoethoxy]methyl]oxetane
CID 89152081

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol?
The IUPAC name of 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol (CID 163481628) is 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol.
What is the SMILES notation for 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol?
The canonical SMILES for 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol is CCC1(COC23CC4CC(CC)(C2)CC3(OCC(CC)(CO)COC23CC5CC6(OCC7(CC)COC7)CC(CC)(C2)C563)C4)COC1.
What is the InChIKey of 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol?
The InChIKey is CFAWYGCPUUSOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64O7/c1-6-31-11-29-12-36(16-31,37(13-29,17-31)45-27-33(8-3)21-42-22-33)44-25-32(7-2,20-41)26-46-38-14-30-15-39(47-28-34(9-4)23-43-24-34)19-35(10-5,18-38)40(30,38)39/h29-30,41H,6-28H2,1-5H3.
What are the key properties of 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol?
2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol has a molecular weight of 656.94 g/mol, XLogP of 6.87, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethyl-5-[(3-ethyloxetan-3-yl)methoxy]-1-tetracyclo[3.3.1.03,9.07,9]nonanyl]oxymethyl]-2-[[1-ethyl-7-[(3-ethyloxetan-3-yl)methoxy]-3-tricyclo[3.3.1.03,7]nonanyl]oxymethyl]butan-1-ol is sourced from PubChem (CID 163481628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).