(5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one

C14H16O4 — CID 102482576

IUPAC(5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one
SMILESCOc1cccc([C@@H]2C(=O)OC[C@@]23CCCO3)c1
InChIInChI=1S/C14H16O4/c1-16-11-5-2-4-10(8-11)12-13(15)17-9-14(12)6-3-7-18-14/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-,14+/m1/s1
InChIKeyQVEXEULSPOKVAD-OCCSQVGLSA-N
MW248.28 g/mol
LogP1.88
Rot. Bonds2

About (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one

(5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one (PubChem CID 102482576) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name(5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one
PubChem CID102482576
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one
SMILESCOc1cccc([C@@H]2C(=O)OC[C@@]23CCCO3)c1
InChIInChI=1S/C14H16O4/c1-16-11-5-2-4-10(8-11)12-13(15)17-9-14(12)6-3-7-18-14/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-,14+/m1/s1
InChIKeyQVEXEULSPOKVAD-OCCSQVGLSA-N
XLogP1.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
(8R)-8-(3-methoxyphenyl)-6-azaspiro[3.4]octan-5-one
CID 125450834
9-(cyclohexen-1-yl)-1,7-dioxaspiro[4.4]nonan-8-one
CID 102482596
4-(3-methoxyphenyl)-1,2-oxazolidine-3,5-dione
CID 12762411
(3S)-3-(3-methoxyphenyl)oxolane-2,5-dione
CID 98232209
(5S,9R)-9-(3-methoxyphenyl)-7-methyl-1,7-diazaspiro[4.4]nonane-2,6,8-trione
CID 163203676
(3R)-3-amino-3-(3-methoxyphenyl)oxan-2-one
CID 153363676
(2R)-2-(3-methoxyphenyl)oxirane
CID 22882163
3-(3-methoxyphenyl)oxetane
CID 130113867
(3R)-3-(3-methoxyphenyl)-3-(methylamino)oxan-2-one
CID 153363684
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
N-[(3-methoxyoxolan-3-yl)methyl]-3-(3-methoxyphenyl)cyclobutan-1-amine
CID 104759729

Frequently Asked Questions

What is the IUPAC name of (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one?
The IUPAC name of (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one (CID 102482576) is (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one?
The canonical SMILES for (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one is COc1cccc([C@@H]2C(=O)OC[C@@]23CCCO3)c1.
What is the InChIKey of (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one?
The InChIKey is QVEXEULSPOKVAD-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16O4/c1-16-11-5-2-4-10(8-11)12-13(15)17-9-14(12)6-3-7-18-14/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-,14+/m1/s1.
What are the key properties of (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one?
(5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one has a molecular weight of 248.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-9-(3-methoxyphenyl)-1,7-dioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 102482576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).