(1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol

C26H34O6 — CID 21129097

IUPAC(1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol
SMILESCC(C)c1ccc(C2O[C@H]([C@H](O)CO)[C@@]3(O)C(c4ccc(C(C)C)cc4)C(O)[C@@H]3O2)cc1
InChIInChI=1S/C26H34O6/c1-14(2)16-5-9-18(10-6-16)21-22(29)24-26(21,30)23(20(28)13-27)31-25(32-24)19-11-7-17(8-12-19)15(3)4/h5-12,14-15,20-25,27-30H,13H2,1-4H3/t20-,21?,22?,23-,24+,25?,26+/m1/s1
InChIKeyDKQWSKSHCMWXLX-NNJHIOMWSA-N
MW442.55 g/mol
LogP2.96
Rot. Bonds6

About (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol

(1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol (PubChem CID 21129097) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol.

Molecular Properties

Compound Name(1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol
PubChem CID21129097
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol
SMILESCC(C)c1ccc(C2O[C@H]([C@H](O)CO)[C@@]3(O)C(c4ccc(C(C)C)cc4)C(O)[C@@H]3O2)cc1
InChIInChI=1S/C26H34O6/c1-14(2)16-5-9-18(10-6-16)21-22(29)24-26(21,30)23(20(28)13-27)31-25(32-24)19-11-7-17(8-12-19)15(3)4/h5-12,14-15,20-25,27-30H,13H2,1-4H3/t20-,21?,22?,23-,24+,25?,26+/m1/s1
InChIKeyDKQWSKSHCMWXLX-NNJHIOMWSA-N
XLogP2.96
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
The IUPAC name of (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol (CID 21129097) is (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol.
What is the SMILES notation for (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
The canonical SMILES for (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol is CC(C)c1ccc(C2O[C@H]([C@H](O)CO)[C@@]3(O)C(c4ccc(C(C)C)cc4)C(O)[C@@H]3O2)cc1.
What is the InChIKey of (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
The InChIKey is DKQWSKSHCMWXLX-NNJHIOMWSA-N. The full InChI is InChI=1S/C26H34O6/c1-14(2)16-5-9-18(10-6-16)21-22(29)24-26(21,30)23(20(28)13-27)31-25(32-24)19-11-7-17(8-12-19)15(3)4/h5-12,14-15,20-25,27-30H,13H2,1-4H3/t20-,21?,22?,23-,24+,25?,26+/m1/s1.
What are the key properties of (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol?
(1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol has a molecular weight of 442.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-5-[(1R)-1,2-dihydroxyethyl]-3,7-bis(4-propan-2-ylphenyl)-2,4-dioxabicyclo[4.2.0]octane-6,8-diol is sourced from PubChem (CID 21129097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).