(4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione

C22H32O6 — CID 162653826

IUPAC(4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]23C)CO1
InChIInChI=1S/C22H32O6/c1-6-27-16-11-22(26,12-28-16)10-7-14-13(2)17(24)18(25)19-20(3,4)15(23)8-9-21(14,19)5/h16,25-26H,6-12H2,1-5H3/t16?,21-,22?/m1/s1
InChIKeyCMKGSOKVUXAPSZ-VUQFPLBCSA-N
MW392.49 g/mol
LogP3.39
Rot. Bonds5

About (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione

(4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (PubChem CID 162653826) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione.

Molecular Properties

Compound Name(4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
PubChem CID162653826
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
SMILESCCOC1CC(O)(CCC2=C(C)C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]23C)CO1
InChIInChI=1S/C22H32O6/c1-6-27-16-11-22(26,12-28-16)10-7-14-13(2)17(24)18(25)19-20(3,4)15(23)8-9-21(14,19)5/h16,25-26H,6-12H2,1-5H3/t16?,21-,22?/m1/s1
InChIKeyCMKGSOKVUXAPSZ-VUQFPLBCSA-N
XLogP3.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The IUPAC name of (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (CID 162653826) is (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione.
What is the SMILES notation for (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The canonical SMILES for (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione is CCOC1CC(O)(CCC2=C(C)C(=O)C(O)=C3C(C)(C)C(=O)CC[C@]23C)CO1.
What is the InChIKey of (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The InChIKey is CMKGSOKVUXAPSZ-VUQFPLBCSA-N. The full InChI is InChI=1S/C22H32O6/c1-6-27-16-11-22(26,12-28-16)10-7-14-13(2)17(24)18(25)19-20(3,4)15(23)8-9-21(14,19)5/h16,25-26H,6-12H2,1-5H3/t16?,21-,22?/m1/s1.
What are the key properties of (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
(4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione has a molecular weight of 392.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione is sourced from PubChem (CID 162653826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).