(3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol

C20H27IO3 — CID 24900141

IUPAC(3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol
SMILESC=C[C@H](CC)[C@@H](O)/C=C/C(I)=C/CCOCc1ccc(OC)cc1
InChIInChI=1S/C20H27IO3/c1-4-17(5-2)20(22)13-10-18(21)7-6-14-24-15-16-8-11-19(23-3)12-9-16/h4,7-13,17,20,22H,1,5-6,14-15H2,2-3H3/b13-10+,18-7-/t17-,20+/m1/s1
InChIKeyMHJWIMDUXPTCHA-VNTVSCRBSA-N
MW442.34 g/mol
LogP5.05
Rot. Bonds11

About (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol

(3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol (PubChem CID 24900141) has the molecular formula C20H27IO3 and a molecular weight of 442.34 g/mol. Its IUPAC name is (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol.

Molecular Properties

Compound Name(3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol
PubChem CID24900141
Molecular FormulaC20H27IO3
Molecular Weight442.34 g/mol
Exact Mass442.10
IUPAC Name(3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol
SMILESC=C[C@H](CC)[C@@H](O)/C=C/C(I)=C/CCOCc1ccc(OC)cc1
InChIInChI=1S/C20H27IO3/c1-4-17(5-2)20(22)13-10-18(21)7-6-14-24-15-16-8-11-19(23-3)12-9-16/h4,7-13,17,20,22H,1,5-6,14-15H2,2-3H3/b13-10+,18-7-/t17-,20+/m1/s1
InChIKeyMHJWIMDUXPTCHA-VNTVSCRBSA-N
XLogP5.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol with MolForge

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Related Compounds

ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate
CID 24900139
(3R)-6-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 24864257
1-methoxy-4-[[(3E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]hepta-3,6-dienoxy]methyl]benzene
CID 101454626
(3R)-1-[(4-methoxyphenyl)methoxy]non-8-en-3-amine
CID 71480450
1-(2-ethylbut-3-enoxymethyl)-4-methoxybenzene
CID 101467389
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
1-methoxy-4-[[(3E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methylhepta-3,6-dienoxy]methyl]benzene
CID 101454627
(E,2R,5S)-1-[(4-methoxyphenyl)methoxy]-5-methylhept-3-en-2-ol
CID 10084181
(E)-6-[(4-methoxyphenyl)methoxy]hex-3-en-2-one
CID 10752160
(3E,5Z)-8-[(4-methoxyphenyl)methoxy]-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-methylocta-3,5-dien-1-ol
CID 101399709
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol?
The IUPAC name of (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol (CID 24900141) is (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol.
What is the SMILES notation for (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol?
The canonical SMILES for (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol is C=C[C@H](CC)[C@@H](O)/C=C/C(I)=C/CCOCc1ccc(OC)cc1.
What is the InChIKey of (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol?
The InChIKey is MHJWIMDUXPTCHA-VNTVSCRBSA-N. The full InChI is InChI=1S/C20H27IO3/c1-4-17(5-2)20(22)13-10-18(21)7-6-14-24-15-16-8-11-19(23-3)12-9-16/h4,7-13,17,20,22H,1,5-6,14-15H2,2-3H3/b13-10+,18-7-/t17-,20+/m1/s1.
What are the key properties of (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol?
(3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol has a molecular weight of 442.34 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5E,7Z)-3-ethyl-7-iodo-10-[(4-methoxyphenyl)methoxy]deca-1,5,7-trien-4-ol is sourced from PubChem (CID 24900141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).