2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane

C26H38O2S — CID 146018142

IUPAC2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane
SMILESC=C(C)[C@H](C/C=C(/C)CCCOC1CCCCO1)CC(=CC)Sc1ccccc1
InChIInChI=1S/C26H38O2S/c1-5-24(29-25-13-7-6-8-14-25)20-23(21(2)3)17-16-22(4)12-11-19-28-26-15-9-10-18-27-26/h5-8,13-14,16,23,26H,2,9-12,15,17-20H2,1,3-4H3/b22-16-,24-5?/t23-,26?/m1/s1
InChIKeyNOXHMTDUTXLPJM-BYSODDSWSA-N
MW414.66 g/mol
LogP7.92
Rot. Bonds12

About 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane

2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane (PubChem CID 146018142) has the molecular formula C26H38O2S and a molecular weight of 414.66 g/mol. Its IUPAC name is 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane.

Molecular Properties

Compound Name2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane
PubChem CID146018142
Molecular FormulaC26H38O2S
Molecular Weight414.66 g/mol
Exact Mass414.26
IUPAC Name2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane
SMILESC=C(C)[C@H](C/C=C(/C)CCCOC1CCCCO1)CC(=CC)Sc1ccccc1
InChIInChI=1S/C26H38O2S/c1-5-24(29-25-13-7-6-8-14-25)20-23(21(2)3)17-16-22(4)12-11-19-28-26-15-9-10-18-27-26/h5-8,13-14,16,23,26H,2,9-12,15,17-20H2,1,3-4H3/b22-16-,24-5?/t23-,26?/m1/s1
InChIKeyNOXHMTDUTXLPJM-BYSODDSWSA-N
XLogP7.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane with MolForge

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Related Compounds

2-[(2E,6E)-3,7-dimethyl-8-phenylsulfanyl-octa-2,6-dienoxy]tetrahydropyran
CID 12116733
2-[2-(Phenylthio)prop-2-enoxy]tetrahydropyran
CID 24973546
2H-Pyran, 2-[1,1-dimethyl-3-(phenylsulfonyl)propoxy]tetrahydro-
CID 11045209
2-(3-Phenylsulfanylprop-2-ynoxy)oxane
CID 10868655
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
8-Phenylsulfonylgeranylfarnesol tetrahydropyranyl ether
CID 129820394
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
2-[5-(Benzenesulfinyl)-5-methoxypentoxy]oxane
CID 134879220
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane
CID 146018141
2-(3,7,16,20-Tetramethyl-9-phenylthioheneicosa-3,7,11,15,19-pentaenyl)-[1,3]dioxane
CID 5368800
2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane
CID 11823524

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane?
The IUPAC name of 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane (CID 146018142) is 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane.
What is the SMILES notation for 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane?
The canonical SMILES for 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane is C=C(C)[C@H](C/C=C(/C)CCCOC1CCCCO1)CC(=CC)Sc1ccccc1.
What is the InChIKey of 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane?
The InChIKey is NOXHMTDUTXLPJM-BYSODDSWSA-N. The full InChI is InChI=1S/C26H38O2S/c1-5-24(29-25-13-7-6-8-14-25)20-23(21(2)3)17-16-22(4)12-11-19-28-26-15-9-10-18-27-26/h5-8,13-14,16,23,26H,2,9-12,15,17-20H2,1,3-4H3/b22-16-,24-5?/t23-,26?/m1/s1.
What are the key properties of 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane?
2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane has a molecular weight of 414.66 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane is sourced from PubChem (CID 146018142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).