(3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

C36H44O10 — CID 162420170

IUPAC(3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
SMILESCOc1ccc(CO[C@@H]2/C=C/C(=O)O[C@H](CC(C)=O)CC[C@H](OCc3ccc(OC)cc3)/C=C/C(=O)O[C@H](CC(C)=O)CC2)cc1
InChIInChI=1S/C36H44O10/c1-25(37)21-33-15-13-31(43-23-27-5-9-29(41-3)10-6-27)18-20-36(40)46-34(22-26(2)38)16-14-32(17-19-35(39)45-33)44-24-28-7-11-30(42-4)12-8-28/h5-12,17-20,31-34H,13-16,21-24H2,1-4H3/b19-17+,20-18+/t31-,32-,33-,34-/m0/s1
InChIKeyFWVLWDPTVXTELY-CWYVHAOMSA-N
MW636.74 g/mol
LogP5.64
Rot. Bonds12

About (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione

(3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione (PubChem CID 162420170) has the molecular formula C36H44O10 and a molecular weight of 636.74 g/mol. Its IUPAC name is (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione.

Molecular Properties

Compound Name(3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
PubChem CID162420170
Molecular FormulaC36H44O10
Molecular Weight636.74 g/mol
Exact Mass636.29
IUPAC Name(3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
SMILESCOc1ccc(CO[C@@H]2/C=C/C(=O)O[C@H](CC(C)=O)CC[C@H](OCc3ccc(OC)cc3)/C=C/C(=O)O[C@H](CC(C)=O)CC2)cc1
InChIInChI=1S/C36H44O10/c1-25(37)21-33-15-13-31(43-23-27-5-9-29(41-3)10-6-27)18-20-36(40)46-34(22-26(2)38)16-14-32(17-19-35(39)45-33)44-24-28-7-11-30(42-4)12-8-28/h5-12,17-20,31-34H,13-16,21-24H2,1-4H3/b19-17+,20-18+/t31-,32-,33-,34-/m0/s1
InChIKeyFWVLWDPTVXTELY-CWYVHAOMSA-N
XLogP5.64
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione with MolForge

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Related Compounds

(5R,6E,8S)-5,8-bis[(4-methoxyphenyl)methoxy]-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 102401392
(4S,8S)-4-[(4-methoxyphenyl)methoxy]-8-methyloxocan-2-one
CID 11097870
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
2-[(4-methoxyphenyl)methoxy]cyclohexan-1-one
CID 11149013
(4-methoxyphenyl)methyl (E)-2-methyl-3-[(2R)-5-oxooxolan-2-yl]prop-2-enoate
CID 11055378
2-[(1E,3E)-6-[(4-methoxyphenyl)methoxy]-3-methylhexa-1,3-dienyl]-2,3-dihydropyran-6-one
CID 134832150
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
CID 141135197
2-ethyl-3-[(4-methoxyphenyl)methoxy]-2-methylcyclobutan-1-one
CID 66367851
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(3S)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-3-yl] acetate
CID 162415715
[(3R)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-3-yl] acetate
CID 162415890

Frequently Asked Questions

What is the IUPAC name of (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
The IUPAC name of (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione (CID 162420170) is (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione.
What is the SMILES notation for (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
The canonical SMILES for (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione is COc1ccc(CO[C@@H]2/C=C/C(=O)O[C@H](CC(C)=O)CC[C@H](OCc3ccc(OC)cc3)/C=C/C(=O)O[C@H](CC(C)=O)CC2)cc1.
What is the InChIKey of (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
The InChIKey is FWVLWDPTVXTELY-CWYVHAOMSA-N. The full InChI is InChI=1S/C36H44O10/c1-25(37)21-33-15-13-31(43-23-27-5-9-29(41-3)10-6-27)18-20-36(40)46-34(22-26(2)38)16-14-32(17-19-35(39)45-33)44-24-28-7-11-30(42-4)12-8-28/h5-12,17-20,31-34H,13-16,21-24H2,1-4H3/b19-17+,20-18+/t31-,32-,33-,34-/m0/s1.
What are the key properties of (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione?
(3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione has a molecular weight of 636.74 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5S,8S,11E,13S,16S)-5,13-bis[(4-methoxyphenyl)methoxy]-8,16-bis(2-oxopropyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione is sourced from PubChem (CID 162420170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).