(2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol

C13H18O3 — CID 10353502

IUPAC(2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol
SMILESCc1c(C)c2c(c(C)c1O)[C@@H](C)O[C@H](C)O2
InChIInChI=1S/C13H18O3/c1-6-7(2)13-11(8(3)12(6)14)9(4)15-10(5)16-13/h9-10,14H,1-5H3/t9-,10+/m1/s1
InChIKeyCEEFMWMCLOFOPY-ZJUUUORDSA-N
MW222.28 g/mol
LogP3.13
Rot. Bonds

About (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol

(2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol (PubChem CID 10353502) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol.

Molecular Properties

Compound Name(2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol
PubChem CID10353502
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol
SMILESCc1c(C)c2c(c(C)c1O)[C@@H](C)O[C@H](C)O2
InChIInChI=1S/C13H18O3/c1-6-7(2)13-11(8(3)12(6)14)9(4)15-10(5)16-13/h9-10,14H,1-5H3/t9-,10+/m1/s1
InChIKeyCEEFMWMCLOFOPY-ZJUUUORDSA-N
XLogP3.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
The IUPAC name of (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol (CID 10353502) is (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol.
What is the SMILES notation for (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
The canonical SMILES for (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol is Cc1c(C)c2c(c(C)c1O)[C@@H](C)O[C@H](C)O2.
What is the InChIKey of (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
The InChIKey is CEEFMWMCLOFOPY-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H18O3/c1-6-7(2)13-11(8(3)12(6)14)9(4)15-10(5)16-13/h9-10,14H,1-5H3/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol?
(2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol has a molecular weight of 222.28 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,4,5,7,8-pentamethyl-4H-1,3-benzodioxin-6-ol is sourced from PubChem (CID 10353502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).