(1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol

C22H26O6 — CID 22970697

IUPAC(1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol
SMILESCc1ccc(C2OC[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@H]3O2)cc1
InChIInChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)18-21(25)12-27-19(16-9-5-14(2)6-10-16)28-20(21)22(18,26)17(24)11-23/h3-10,17-20,23-26H,11-12H2,1-2H3/t17-,18?,19?,20-,21-,22+/m1/s1
InChIKeyXIQUWMHADORYHR-BHFMIBLXSA-N
MW386.44 g/mol
LogP1.33
Rot. Bonds4

About (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol

(1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol (PubChem CID 22970697) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol.

Molecular Properties

Compound Name(1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol
PubChem CID22970697
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name(1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol
SMILESCc1ccc(C2OC[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@H]3O2)cc1
InChIInChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)18-21(25)12-27-19(16-9-5-14(2)6-10-16)28-20(21)22(18,26)17(24)11-23/h3-10,17-20,23-26H,11-12H2,1-2H3/t17-,18?,19?,20-,21-,22+/m1/s1
InChIKeyXIQUWMHADORYHR-BHFMIBLXSA-N
XLogP1.33
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
The IUPAC name of (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol (CID 22970697) is (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol.
What is the SMILES notation for (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
The canonical SMILES for (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol is Cc1ccc(C2OC[C@@]3(O)C(c4ccc(C)cc4)[C@@](O)([C@H](O)CO)[C@@H]3O2)cc1.
What is the InChIKey of (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
The InChIKey is XIQUWMHADORYHR-BHFMIBLXSA-N. The full InChI is InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)18-21(25)12-27-19(16-9-5-14(2)6-10-16)28-20(21)22(18,26)17(24)11-23/h3-10,17-20,23-26H,11-12H2,1-2H3/t17-,18?,19?,20-,21-,22+/m1/s1.
What are the key properties of (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
(1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol has a molecular weight of 386.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-8-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-methylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol is sourced from PubChem (CID 22970697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).