(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one

C26H34O5 — CID 11339322

IUPAC(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one
SMILESCC[C@H](C[C@@H]1C(=O)O[C@@H](C)c2ccccc2[C@@H](C)O[C@@H]1C)OCc1ccc(OC)cc1
InChIInChI=1S/C26H34O5/c1-6-21(29-16-20-11-13-22(28-5)14-12-20)15-25-19(4)30-17(2)23-9-7-8-10-24(23)18(3)31-26(25)27/h7-14,17-19,21,25H,6,15-16H2,1-5H3/t17-,18+,19-,21-,25+/m1/s1
InChIKeyIUOFYVXPDVVQRY-YWIBANCPSA-N
MW426.55 g/mol
LogP5.78
Rot. Bonds7

About (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one

(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one (PubChem CID 11339322) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one.

Molecular Properties

Compound Name(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one
PubChem CID11339322
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one
SMILESCC[C@H](C[C@@H]1C(=O)O[C@@H](C)c2ccccc2[C@@H](C)O[C@@H]1C)OCc1ccc(OC)cc1
InChIInChI=1S/C26H34O5/c1-6-21(29-16-20-11-13-22(28-5)14-12-20)15-25-19(4)30-17(2)23-9-7-8-10-24(23)18(3)31-26(25)27/h7-14,17-19,21,25H,6,15-16H2,1-5H3/t17-,18+,19-,21-,25+/m1/s1
InChIKeyIUOFYVXPDVVQRY-YWIBANCPSA-N
XLogP5.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one?
The IUPAC name of (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one (CID 11339322) is (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one.
What is the SMILES notation for (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one?
The canonical SMILES for (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one is CC[C@H](C[C@@H]1C(=O)O[C@@H](C)c2ccccc2[C@@H](C)O[C@@H]1C)OCc1ccc(OC)cc1.
What is the InChIKey of (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one?
The InChIKey is IUOFYVXPDVVQRY-YWIBANCPSA-N. The full InChI is InChI=1S/C26H34O5/c1-6-21(29-16-20-11-13-22(28-5)14-12-20)15-25-19(4)30-17(2)23-9-7-8-10-24(23)18(3)31-26(25)27/h7-14,17-19,21,25H,6,15-16H2,1-5H3/t17-,18+,19-,21-,25+/m1/s1.
What are the key properties of (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one?
(1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one has a molecular weight of 426.55 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S)-4-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-1,3,7-trimethyl-1,3,4,7-tetrahydro-2,6-benzodioxonin-5-one is sourced from PubChem (CID 11339322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).