(19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione

C29H42O5 — CID 11213566

IUPAC(19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione
SMILESO=C1CCCCCCCCCCCCCC/C=C2/CC(COCc3ccccc3)(CO1)OC2=O
InChIInChI=1S/C29H42O5/c30-27-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-26-21-29(24-33-27,34-28(26)31)23-32-22-25-17-13-12-14-18-25/h12-14,17-19H,1-11,15-16,20-24H2/b26-19-
InChIKeyFACLATKKWQEEOT-XHPQRKPJSA-N
MW470.65 g/mol
LogP6.83
Rot. Bonds4

About (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione

(19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione (PubChem CID 11213566) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione.

Molecular Properties

Compound Name(19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione
PubChem CID11213566
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione
SMILESO=C1CCCCCCCCCCCCCC/C=C2/CC(COCc3ccccc3)(CO1)OC2=O
InChIInChI=1S/C29H42O5/c30-27-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-26-21-29(24-33-27,34-28(26)31)23-32-22-25-17-13-12-14-18-25/h12-14,17-19H,1-11,15-16,20-24H2/b26-19-
InChIKeyFACLATKKWQEEOT-XHPQRKPJSA-N
XLogP6.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(hydroxymethyl)-3,18-dioxabicyclo[14.2.1]nonadec-15-ene-4,17-dione
CID 15974483
(23Z)-1-(hydroxymethyl)-3,26-dioxabicyclo[22.2.1]heptacos-23-ene-4,25-dione
CID 11201422
5-oxo-3-(phenylmethoxymethyl)oxolane-3-carbaldehyde
CID 23256312
2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
(5S)-5-ethenyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10513737
oxan-2-one;5-phenylmethoxypentanoic acid
CID 159909942
5-methyl-5-(phenylmethoxymethyl)-1,3-dioxane-2-thione
CID 101226498
7-(phenylmethoxymethyl)oxepan-2-one
CID 75080085
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(2R)-2-but-3-enyl-2-(phenylmethoxymethyl)cyclohexan-1-one
CID 102031690
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
CID 167497503

Frequently Asked Questions

What is the IUPAC name of (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione?
The IUPAC name of (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione (CID 11213566) is (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione.
What is the SMILES notation for (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione?
The canonical SMILES for (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione is O=C1CCCCCCCCCCCCCC/C=C2/CC(COCc3ccccc3)(CO1)OC2=O.
What is the InChIKey of (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione?
The InChIKey is FACLATKKWQEEOT-XHPQRKPJSA-N. The full InChI is InChI=1S/C29H42O5/c30-27-20-16-11-9-7-5-3-1-2-4-6-8-10-15-19-26-21-29(24-33-27,34-28(26)31)23-32-22-25-17-13-12-14-18-25/h12-14,17-19H,1-11,15-16,20-24H2/b26-19-.
What are the key properties of (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione?
(19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione has a molecular weight of 470.65 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (19E)-1-(phenylmethoxymethyl)-3,22-dioxabicyclo[18.2.1]tricos-19-ene-4,21-dione is sourced from PubChem (CID 11213566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).