(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene

C22H28O3 — CID 142549121

IUPAC(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene
SMILESCc1ccccc1C.Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1O
InChIInChI=1S/C14H18O3.C8H10/c1-9-4-2-3-5-10(9)6-11-7-12-8-16-14(17-12)13(11)15;1-7-5-3-4-6-8(7)2/h2-5,11-15H,6-8H2,1H3;3-6H,1-2H3/t11?,12-,13?,14+;/m0./s1
InChIKeyCJIAOKKUULOHHH-BDNXXBMASA-N
MW340.46 g/mol
LogP3.96
Rot. Bonds2

About (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene

(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene (PubChem CID 142549121) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene.

Molecular Properties

Compound Name(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene
PubChem CID142549121
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene
SMILESCc1ccccc1C.Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1O
InChIInChI=1S/C14H18O3.C8H10/c1-9-4-2-3-5-10(9)6-11-7-12-8-16-14(17-12)13(11)15;1-7-5-3-4-6-8(7)2/h2-5,11-15H,6-8H2,1H3;3-6H,1-2H3/t11?,12-,13?,14+;/m0./s1
InChIKeyCJIAOKKUULOHHH-BDNXXBMASA-N
XLogP3.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene?
The IUPAC name of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene (CID 142549121) is (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene.
What is the SMILES notation for (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene?
The canonical SMILES for (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene is Cc1ccccc1C.Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1O.
What is the InChIKey of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene?
The InChIKey is CJIAOKKUULOHHH-BDNXXBMASA-N. The full InChI is InChI=1S/C14H18O3.C8H10/c1-9-4-2-3-5-10(9)6-11-7-12-8-16-14(17-12)13(11)15;1-7-5-3-4-6-8(7)2/h2-5,11-15H,6-8H2,1H3;3-6H,1-2H3/t11?,12-,13?,14+;/m0./s1.
What are the key properties of (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene?
(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene has a molecular weight of 340.46 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-ol;1,2-xylene is sourced from PubChem (CID 142549121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).