3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane

C31H52O6 — CID 23113178

IUPAC3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane
SMILESCCC1(COCC23CC4CC(COCC5(CC)COC5)(C2)CC(COCC2(CC)COC2)(C4)C3)COC1
InChIInChI=1S/C31H52O6/c1-4-26(13-32-14-26)19-35-22-29-7-25-8-30(10-29,23-36-20-27(5-2)15-33-16-27)12-31(9-25,11-29)24-37-21-28(6-3)17-34-18-28/h25H,4-24H2,1-3H3
InChIKeyXTUDPYRPBTUSSO-UHFFFAOYSA-N
MW520.75 g/mol
LogP5.27
Rot. Bonds15

About 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane

3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane (PubChem CID 23113178) has the molecular formula C31H52O6 and a molecular weight of 520.75 g/mol. Its IUPAC name is 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane.

Molecular Properties

Compound Name3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane
PubChem CID23113178
Molecular FormulaC31H52O6
Molecular Weight520.75 g/mol
Exact Mass520.38
IUPAC Name3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane
SMILESCCC1(COCC23CC4CC(COCC5(CC)COC5)(C2)CC(COCC2(CC)COC2)(C4)C3)COC1
InChIInChI=1S/C31H52O6/c1-4-26(13-32-14-26)19-35-22-29-7-25-8-30(10-29,23-36-20-27(5-2)15-33-16-27)12-31(9-25,11-29)24-37-21-28(6-3)17-34-18-28/h25H,4-24H2,1-3H3
InChIKeyXTUDPYRPBTUSSO-UHFFFAOYSA-N
XLogP5.27
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane?
The IUPAC name of 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane (CID 23113178) is 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane.
What is the SMILES notation for 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane?
The canonical SMILES for 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane is CCC1(COCC23CC4CC(COCC5(CC)COC5)(C2)CC(COCC2(CC)COC2)(C4)C3)COC1.
What is the InChIKey of 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane?
The InChIKey is XTUDPYRPBTUSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O6/c1-4-26(13-32-14-26)19-35-22-29-7-25-8-30(10-29,23-36-20-27(5-2)15-33-16-27)12-31(9-25,11-29)24-37-21-28(6-3)17-34-18-28/h25H,4-24H2,1-3H3.
What are the key properties of 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane?
3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane has a molecular weight of 520.75 g/mol, XLogP of 5.27, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane is sourced from PubChem (CID 23113178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).