(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol

C26H40O3S — CID 146018140

IUPAC(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
SMILESC=C(C)C(C/C=C(/C)CCCOC1CCCCO1)CC(O)C(C)Sc1ccccc1
InChIInChI=1S/C26H40O3S/c1-20(2)23(19-25(27)22(4)30-24-12-6-5-7-13-24)16-15-21(3)11-10-18-29-26-14-8-9-17-28-26/h5-7,12-13,15,22-23,25-27H,1,8-11,14,16-19H2,2-4H3/b21-15-
InChIKeyCYLBQHFNEPSOEX-QNGOZBTKSA-N
MW432.67 g/mol
LogP6.77
Rot. Bonds13

About (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol

(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol (PubChem CID 146018140) has the molecular formula C26H40O3S and a molecular weight of 432.67 g/mol. Its IUPAC name is (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol.

Molecular Properties

Compound Name(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
PubChem CID146018140
Molecular FormulaC26H40O3S
Molecular Weight432.67 g/mol
Exact Mass432.27
IUPAC Name(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
SMILESC=C(C)C(C/C=C(/C)CCCOC1CCCCO1)CC(O)C(C)Sc1ccccc1
InChIInChI=1S/C26H40O3S/c1-20(2)23(19-25(27)22(4)30-24-12-6-5-7-13-24)16-15-21(3)11-10-18-29-26-14-8-9-17-28-26/h5-7,12-13,15,22-23,25-27H,1,8-11,14,16-19H2,2-4H3/b21-15-
InChIKeyCYLBQHFNEPSOEX-QNGOZBTKSA-N
XLogP6.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.67
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol with MolForge

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Launch Full Analysis

Related Compounds

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(2R,4R,6R)-2-methoxy-2-methyl-6-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-4-ol
CID 11220252
2-{[5-Methoxy-5-(phenylsulfanyl)pentyl]oxy}oxane
CID 13215970
(4S,6R)-6-(1-ethoxyethoxy)-7-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]hept-1-en-4-ol
CID 134865077
(6R)-2,2-dimethyl-4-phenylsulfanyl-6-propan-2-yl-1,3-dioxane
CID 134890527
2-[(Z,7R)-10-chloro-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundec-4-enoxy]oxane
CID 146018141
2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane
CID 146018142
(6S,9E,13E)-12-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-9,13-dien-4-yne-3,6-diol
CID 11071652
(2S)-4,4-diethoxy-1-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]butan-2-ol
CID 11773491
4-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
5-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
CID 15456613
(5S,6R,7Z,9E)-6-benzylsulfanyl-1-(oxan-2-yloxy)-10-phenyldeca-7,9-dien-5-ol
CID 13853652

Frequently Asked Questions

What is the IUPAC name of (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol?
The IUPAC name of (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol (CID 146018140) is (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol.
What is the SMILES notation for (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol?
The canonical SMILES for (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol is C=C(C)C(C/C=C(/C)CCCOC1CCCCO1)CC(O)C(C)Sc1ccccc1.
What is the InChIKey of (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol?
The InChIKey is CYLBQHFNEPSOEX-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H40O3S/c1-20(2)23(19-25(27)22(4)30-24-12-6-5-7-13-24)16-15-21(3)11-10-18-29-26-14-8-9-17-28-26/h5-7,12-13,15,22-23,25-27H,1,8-11,14,16-19H2,2-4H3/b21-15-.
What are the key properties of (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol?
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol has a molecular weight of 432.67 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol is sourced from PubChem (CID 146018140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).