2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol

C32H48O4 — CID 59806361

IUPAC2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol
SMILESCC(C)(C)C1=CC(=CC2C(O)C(C=C3C=C(C(C)(C)C)OC(C(C)(C)C)=C3)C2O)C=C(C(C)(C)C)O1
InChIInChI=1S/C32H48O4/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,21-22,27-28,33-34H,1-12H3
InChIKeyBISMMHGNZYWKHV-UHFFFAOYSA-N
MW496.73 g/mol
LogP7.59
Rot. Bonds2

About 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol

2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol (PubChem CID 59806361) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol.

Molecular Properties

Compound Name2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol
PubChem CID59806361
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol
SMILESCC(C)(C)C1=CC(=CC2C(O)C(C=C3C=C(C(C)(C)C)OC(C(C)(C)C)=C3)C2O)C=C(C(C)(C)C)O1
InChIInChI=1S/C32H48O4/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,21-22,27-28,33-34H,1-12H3
InChIKeyBISMMHGNZYWKHV-UHFFFAOYSA-N
XLogP7.59
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol?
The IUPAC name of 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol (CID 59806361) is 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol.
What is the SMILES notation for 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol?
The canonical SMILES for 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol is CC(C)(C)C1=CC(=CC2C(O)C(C=C3C=C(C(C)(C)C)OC(C(C)(C)C)=C3)C2O)C=C(C(C)(C)C)O1.
What is the InChIKey of 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol?
The InChIKey is BISMMHGNZYWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,21-22,27-28,33-34H,1-12H3.
What are the key properties of 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol?
2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol has a molecular weight of 496.73 g/mol, XLogP of 7.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol is sourced from PubChem (CID 59806361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).