(1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C29H33FO5S — CID 122184758

IUPAC(1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](OCCC#Cc2ccc(-c3ccc(F)cc3)s2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C29H33FO5S/c1-18-7-13-24-19(2)26(32-27-29(24)23(18)15-16-28(3,33-27)34-35-29)31-17-5-4-6-22-12-14-25(36-22)20-8-10-21(30)11-9-20/h8-12,14,18-19,23-24,26-27H,5,7,13,15-17H2,1-3H3/t18-,19-,23+,24+,26+,27-,28-,29-/m1/s1
InChIKeyLLLWGPIRYZOULV-JFNFAMDOSA-N
MW512.64 g/mol
LogP6.52
Rot. Bonds4

About (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 122184758) has the molecular formula C29H33FO5S and a molecular weight of 512.64 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID122184758
Molecular FormulaC29H33FO5S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name(1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@H]1[C@@H](OCCC#Cc2ccc(-c3ccc(F)cc3)s2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C29H33FO5S/c1-18-7-13-24-19(2)26(32-27-29(24)23(18)15-16-28(3,33-27)34-35-29)31-17-5-4-6-22-12-14-25(36-22)20-8-10-21(30)11-9-20/h8-12,14,18-19,23-24,26-27H,5,7,13,15-17H2,1-3H3/t18-,19-,23+,24+,26+,27-,28-,29-/m1/s1
InChIKeyLLLWGPIRYZOULV-JFNFAMDOSA-N
XLogP6.52
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 122184758) is (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@H]1[C@@H](OCCC#Cc2ccc(-c3ccc(F)cc3)s2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is LLLWGPIRYZOULV-JFNFAMDOSA-N. The full InChI is InChI=1S/C29H33FO5S/c1-18-7-13-24-19(2)26(32-27-29(24)23(18)15-16-28(3,33-27)34-35-29)31-17-5-4-6-22-12-14-25(36-22)20-8-10-21(30)11-9-20/h8-12,14,18-19,23-24,26-27H,5,7,13,15-17H2,1-3H3/t18-,19-,23+,24+,26+,27-,28-,29-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 512.64 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10S,12R,13R)-10-[4-[5-(4-fluorophenyl)thiophen-2-yl]but-3-ynoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 122184758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).