3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane

C35H42O6 — CID 101196540

IUPAC3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane
SMILESCC1(COc2ccc(C(C)(c3ccc(OCC4(C)COC4)cc3)c3ccc(OCC4(C)COC4)cc3)cc2)COC1
InChIInChI=1S/C35H42O6/c1-32(17-36-18-32)23-39-29-11-5-26(6-12-29)35(4,27-7-13-30(14-8-27)40-24-33(2)19-37-20-33)28-9-15-31(16-10-28)41-25-34(3)21-38-22-34/h5-16H,17-25H2,1-4H3
InChIKeyJYXRKXQUIZHWSI-UHFFFAOYSA-N
MW558.72 g/mol
LogP6.29
Rot. Bonds12

About 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane

3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane (PubChem CID 101196540) has the molecular formula C35H42O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane.

Molecular Properties

Compound Name3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane
PubChem CID101196540
Molecular FormulaC35H42O6
Molecular Weight558.72 g/mol
Exact Mass558.30
IUPAC Name3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane
SMILESCC1(COc2ccc(C(C)(c3ccc(OCC4(C)COC4)cc3)c3ccc(OCC4(C)COC4)cc3)cc2)COC1
InChIInChI=1S/C35H42O6/c1-32(17-36-18-32)23-39-29-11-5-26(6-12-29)35(4,27-7-13-30(14-8-27)40-24-33(2)19-37-20-33)28-9-15-31(16-10-28)41-25-34(3)21-38-22-34/h5-16H,17-25H2,1-4H3
InChIKeyJYXRKXQUIZHWSI-UHFFFAOYSA-N
XLogP6.29
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane?
The IUPAC name of 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane (CID 101196540) is 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane.
What is the SMILES notation for 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane?
The canonical SMILES for 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane is CC1(COc2ccc(C(C)(c3ccc(OCC4(C)COC4)cc3)c3ccc(OCC4(C)COC4)cc3)cc2)COC1.
What is the InChIKey of 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane?
The InChIKey is JYXRKXQUIZHWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O6/c1-32(17-36-18-32)23-39-29-11-5-26(6-12-29)35(4,27-7-13-30(14-8-27)40-24-33(2)19-37-20-33)28-9-15-31(16-10-28)41-25-34(3)21-38-22-34/h5-16H,17-25H2,1-4H3.
What are the key properties of 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane?
3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane has a molecular weight of 558.72 g/mol, XLogP of 6.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1,1-bis[4-[(3-methyloxetan-3-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-3-methyloxetane is sourced from PubChem (CID 101196540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).