(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol

C19H28O5 — CID 102317710

IUPAC(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
SMILESCC[C@@H]1OC2CO[C@@H](c3ccc(OC)cc3)OC2CCCC[C@H]1O
InChIInChI=1S/C19H28O5/c1-3-16-15(20)6-4-5-7-17-18(23-16)12-22-19(24-17)13-8-10-14(21-2)11-9-13/h8-11,15-20H,3-7,12H2,1-2H3/t15-,16+,17?,18?,19-/m1/s1
InChIKeyPKGBCFSQHNSMRC-MAQDGTSESA-N
MW336.43 g/mol
LogP3.21
Rot. Bonds3

About (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol

(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol (PubChem CID 102317710) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol.

Molecular Properties

Compound Name(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
PubChem CID102317710
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol
SMILESCC[C@@H]1OC2CO[C@@H](c3ccc(OC)cc3)OC2CCCC[C@H]1O
InChIInChI=1S/C19H28O5/c1-3-16-15(20)6-4-5-7-17-18(23-16)12-22-19(24-17)13-8-10-14(21-2)11-9-13/h8-11,15-20H,3-7,12H2,1-2H3/t15-,16+,17?,18?,19-/m1/s1
InChIKeyPKGBCFSQHNSMRC-MAQDGTSESA-N
XLogP3.21
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol with MolForge

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Related Compounds

(1R,3S,4S,6S,9S,11R)-3-ethyl-11-(4-methoxyphenyl)-2,5,10,12-tetraoxatricyclo[7.4.0.04,6]tridecane
CID 11034557
(4aR,6S,8aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167262418
(2S,4R,5R)-4-[(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 86310159
CID 59269508
CID 59269508
2-(4-methoxyphenyl)-1,3-dioxan-5-ol
CID 13478629
methyl 2-[(2R,4aR,6S,10aS)-2-(4-methoxyphenyl)-7-oxo-8-trimethylsilyl-4,4a,8,9,10,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-6-yl]acetate
CID 16720996
(2R,4R,5R)-5-hydroxy-2-(4-methoxyphenyl)-1,3-dioxane-4-carbaldehyde
CID 132574699
(1R)-1-[(2S,4R,4aR,6R,8aS)-2,6-bis(4-methoxyphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
CID 102288303
[(2R,4R,5R)-2-(4-methoxyphenyl)-5-propoxy-1,3-dioxan-4-yl]methanol
CID 71146249
(2S,4S,5S)-2-(4-methoxyphenyl)-4-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5-methyl-1,3-dioxane
CID 11825831
(7aS)-2-(4-methoxyphenyl)-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxin-6-amine
CID 67372159
(2R,5S)-5-[[(6S,8aS)-7,8-dihydroxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-(hydroxymethyl)oxane-2,3,4-triol
CID 134839378

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol?
The IUPAC name of (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol (CID 102317710) is (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol.
What is the SMILES notation for (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol?
The canonical SMILES for (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol is CC[C@@H]1OC2CO[C@@H](c3ccc(OC)cc3)OC2CCCC[C@H]1O.
What is the InChIKey of (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol?
The InChIKey is PKGBCFSQHNSMRC-MAQDGTSESA-N. The full InChI is InChI=1S/C19H28O5/c1-3-16-15(20)6-4-5-7-17-18(23-16)12-22-19(24-17)13-8-10-14(21-2)11-9-13/h8-11,15-20H,3-7,12H2,1-2H3/t15-,16+,17?,18?,19-/m1/s1.
What are the key properties of (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol?
(2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol has a molecular weight of 336.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R)-6-ethyl-2-(4-methoxyphenyl)-4a,6,7,8,9,10,11,11a-octahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-ol is sourced from PubChem (CID 102317710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).