2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol

C36H62O7 — CID 58752595

IUPAC2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC2CC3(C)CC2(C)CC3OCC(CC)(CO)COC2CC3(C)CC2(C)CC3OCC2(CC)COC2)COC1
InChIInChI=1S/C36H62O7/c1-8-34(17-37,22-40-26-11-32(6)15-30(26,4)13-28(32)42-24-35(9-2)18-38-19-35)23-41-27-12-33(7)16-31(27,5)14-29(33)43-25-36(10-3)20-39-21-36/h26-29,37H,8-25H2,1-7H3
InChIKeySUEHCRVKMDCZSP-UHFFFAOYSA-N
MW606.89 g/mol
LogP6.19
Rot. Bonds16

About 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol

2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol (PubChem CID 58752595) has the molecular formula C36H62O7 and a molecular weight of 606.89 g/mol. Its IUPAC name is 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol.

Molecular Properties

Compound Name2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
PubChem CID58752595
Molecular FormulaC36H62O7
Molecular Weight606.89 g/mol
Exact Mass606.45
IUPAC Name2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
SMILESCCC1(COC2CC3(C)CC2(C)CC3OCC(CC)(CO)COC2CC3(C)CC2(C)CC3OCC2(CC)COC2)COC1
InChIInChI=1S/C36H62O7/c1-8-34(17-37,22-40-26-11-32(6)15-30(26,4)13-28(32)42-24-35(9-2)18-38-19-35)23-41-27-12-33(7)16-31(27,5)14-29(33)43-25-36(10-3)20-39-21-36/h26-29,37H,8-25H2,1-7H3
InChIKeySUEHCRVKMDCZSP-UHFFFAOYSA-N
XLogP6.19
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The IUPAC name of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol (CID 58752595) is 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol.
What is the SMILES notation for 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The canonical SMILES for 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol is CCC1(COC2CC3(C)CC2(C)CC3OCC(CC)(CO)COC2CC3(C)CC2(C)CC3OCC2(CC)COC2)COC1.
What is the InChIKey of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
The InChIKey is SUEHCRVKMDCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O7/c1-8-34(17-37,22-40-26-11-32(6)15-30(26,4)13-28(32)42-24-35(9-2)18-38-19-35)23-41-27-12-33(7)16-31(27,5)14-29(33)43-25-36(10-3)20-39-21-36/h26-29,37H,8-25H2,1-7H3.
What are the key properties of 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol?
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol has a molecular weight of 606.89 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol is sourced from PubChem (CID 58752595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).