(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

C18H22O4 — CID 11358549

IUPAC(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/[C@H]2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C18H22O4/c1-20-15-7-5-14(6-8-15)17(19)10-9-16-13-21-18(22-16)11-3-2-4-12-18/h5-10,16H,2-4,11-13H2,1H3/b10-9+/t16-/m0/s1
InChIKeyMBVHEJIIMNYUHE-SCOAYWHSSA-N
MW302.37 g/mol
LogP3.51
Rot. Bonds4

About (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one

(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 11358549) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID11358549
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/[C@H]2COC3(CCCCC3)O2)cc1
InChIInChI=1S/C18H22O4/c1-20-15-7-5-14(6-8-15)17(19)10-9-16-13-21-18(22-16)11-3-2-4-12-18/h5-10,16H,2-4,11-13H2,1H3/b10-9+/t16-/m0/s1
InChIKeyMBVHEJIIMNYUHE-SCOAYWHSSA-N
XLogP3.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(1,4-dioxaspiro[4.5]decan-3-yl)but-3-en-2-one
CID 15758947
1-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 2825443
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
N-[[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N'-[(4-methoxyphenyl)methyl]oxamide
CID 7645804
N'-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7646088
N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 7423716
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-4-ethoxybenzamide
CID 18583806
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
(Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
CID 13182088
4-(1,4-dioxaspiro[4.5]decan-3-yl)-1-(4-methoxyphenyl)azetidin-2-one
CID 11834088
[1-(4-methoxybenzoyl)cyclohexyl] formate
CID 87509300
(E)-1-(4-methoxyphenyl)-3-[[(1R,2R)-2-[[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]amino]cyclohexyl]amino]prop-2-en-1-one
CID 101162810

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 11358549) is (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/[C@H]2COC3(CCCCC3)O2)cc1.
What is the InChIKey of (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is MBVHEJIIMNYUHE-SCOAYWHSSA-N. The full InChI is InChI=1S/C18H22O4/c1-20-15-7-5-14(6-8-15)17(19)10-9-16-13-21-18(22-16)11-3-2-4-12-18/h5-10,16H,2-4,11-13H2,1H3/b10-9+/t16-/m0/s1.
What are the key properties of (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one?
(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 302.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 11358549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).