(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

C24H30O6 — CID 10949721

IUPAC(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESCCc1ccc(C2OC[C@@H]3OC(c4ccc(CC)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1
InChIInChI=1S/C24H30O6/c1-3-15-5-9-17(10-6-15)23-27-14-20-22(30-23)21(19(26)13-25)29-24(28-20)18-11-7-16(4-2)8-12-18/h5-12,19-26H,3-4,13-14H2,1-2H3/t19-,20+,21-,22-,23?,24?/m1/s1
InChIKeyRPMMDFYGVMKCJU-JJKKTNRVSA-N
MW414.50 g/mol
LogP3.06
Rot. Bonds6

About (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol

(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (PubChem CID 10949721) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
PubChem CID10949721
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
SMILESCCc1ccc(C2OC[C@@H]3OC(c4ccc(CC)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1
InChIInChI=1S/C24H30O6/c1-3-15-5-9-17(10-6-15)23-27-14-20-22(30-23)21(19(26)13-25)29-24(28-20)18-11-7-16(4-2)8-12-18/h5-12,19-26H,3-4,13-14H2,1-2H3/t19-,20+,21-,22-,23?,24?/m1/s1
InChIKeyRPMMDFYGVMKCJU-JJKKTNRVSA-N
XLogP3.06
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol (CID 10949721) is (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is CCc1ccc(C2OC[C@@H]3OC(c4ccc(CC)cc4)O[C@H]([C@H](O)CO)[C@@H]3O2)cc1.
What is the InChIKey of (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
The InChIKey is RPMMDFYGVMKCJU-JJKKTNRVSA-N. The full InChI is InChI=1S/C24H30O6/c1-3-15-5-9-17(10-6-15)23-27-14-20-22(30-23)21(19(26)13-25)29-24(28-20)18-11-7-16(4-2)8-12-18/h5-12,19-26H,3-4,13-14H2,1-2H3/t19-,20+,21-,22-,23?,24?/m1/s1.
What are the key properties of (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol?
(1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol has a molecular weight of 414.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,4aR,8aS)-2,6-bis(4-ethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol is sourced from PubChem (CID 10949721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).