(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol

C31H34O2S3 — CID 10721077

IUPAC(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol
SMILESCCO/C=C(\Sc1ccccc1)C(O)/C(=C/C(=C/C(C)(C)C)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H34O2S3/c1-5-33-23-29(36-26-19-13-8-14-20-26)30(32)28(35-25-17-11-7-12-18-25)21-27(22-31(2,3)4)34-24-15-9-6-10-16-24/h6-23,30,32H,5H2,1-4H3/b27-22-,28-21-,29-23-
InChIKeyZVFZJSUBXVEAPB-AWXDPDBASA-N
MW534.81 g/mol
LogP9.42
Rot. Bonds11

About (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol

(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol (PubChem CID 10721077) has the molecular formula C31H34O2S3 and a molecular weight of 534.81 g/mol. Its IUPAC name is (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol.

Molecular Properties

Compound Name(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol
PubChem CID10721077
Molecular FormulaC31H34O2S3
Molecular Weight534.81 g/mol
Exact Mass534.17
IUPAC Name(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol
SMILESCCO/C=C(\Sc1ccccc1)C(O)/C(=C/C(=C/C(C)(C)C)Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H34O2S3/c1-5-33-23-29(36-26-19-13-8-14-20-26)30(32)28(35-25-17-11-7-12-18-25)21-27(22-31(2,3)4)34-24-15-9-6-10-16-24/h6-23,30,32H,5H2,1-4H3/b27-22-,28-21-,29-23-
InChIKeyZVFZJSUBXVEAPB-AWXDPDBASA-N
XLogP9.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol with MolForge

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Related Compounds

(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
CID 10626188
(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol
CID 122390349
(2Z,4Z)-2,5-bis(phenylsulfanyl)hexa-2,4-diene-1,6-diol
CID 122390350
(Z)-3,4-bis(phenylsulfanyl)but-3-en-2-ol
CID 134900364
(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol
CID 13234738
1-[[5-[(2-Hydroxy-3-phenylsulfanylpropyl)sulfanylmethyl]-2,5-dimethyl-1,4-dithian-2-yl]methylsulfanyl]-3-phenylsulfanylpropan-2-ol
CID 23389721
Benzenethiol;ethane;2-methyloxirane;1-phenylsulfanylpropan-2-ol;1-phenylsulfanylpropan-2-olate
CID 162013095
(Z)-1-ethoxy-4,4-dimethyl-2-phenylsulfanylpent-1-en-3-ol
CID 10539723
(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol
CID 10668721
(1Z,4E)-1-ethoxy-5-phenyl-2-phenylsulfanylpenta-1,4-dien-3-ol
CID 10781424
(2E,4Z)-2-[(E)-3-ethoxy-1-hydroxy-2-phenylsulfanylprop-2-enyl]-6,6-dimethyl-4-phenylsulfanylhepta-2,4-dienenitrile
CID 10939342
(2Z,4Z,6Z)-2-(ethoxymethylidene)-3-hydroxy-8,8-dimethyl-4,6-bis(phenylsulfanyl)nona-4,6-dienenitrile
CID 10983264

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol?
The IUPAC name of (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol (CID 10721077) is (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol.
What is the SMILES notation for (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol?
The canonical SMILES for (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol is CCO/C=C(\Sc1ccccc1)C(O)/C(=C/C(=C/C(C)(C)C)Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol?
The InChIKey is ZVFZJSUBXVEAPB-AWXDPDBASA-N. The full InChI is InChI=1S/C31H34O2S3/c1-5-33-23-29(36-26-19-13-8-14-20-26)30(32)28(35-25-17-11-7-12-18-25)21-27(22-31(2,3)4)34-24-15-9-6-10-16-24/h6-23,30,32H,5H2,1-4H3/b27-22-,28-21-,29-23-.
What are the key properties of (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol?
(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol has a molecular weight of 534.81 g/mol, XLogP of 9.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol is sourced from PubChem (CID 10721077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).