7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

C34H31FO2S — CID 129120001

IUPAC7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCOC(C)(C)C#Cc1c2cc3cc(F)sc3cc2c(C#CC(C)(C)OC)c2cc3c(C)ccc(C)c3cc12
InChIInChI=1S/C34H31FO2S/c1-20-9-10-21(2)26-18-29-24(12-14-34(5,6)37-8)30-19-31-22(16-32(35)38-31)15-27(30)23(28(29)17-25(20)26)11-13-33(3,4)36-7/h9-10,15-19H,1-8H3
InChIKeyUPZIUUXFXQUTOK-UHFFFAOYSA-N
MW522.69 g/mol
LogP8.67
Rot. Bonds2

About 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene

7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (PubChem CID 129120001) has the molecular formula C34H31FO2S and a molecular weight of 522.69 g/mol. Its IUPAC name is 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
PubChem CID129120001
Molecular FormulaC34H31FO2S
Molecular Weight522.69 g/mol
Exact Mass522.20
IUPAC Name7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene
SMILESCOC(C)(C)C#Cc1c2cc3cc(F)sc3cc2c(C#CC(C)(C)OC)c2cc3c(C)ccc(C)c3cc12
InChIInChI=1S/C34H31FO2S/c1-20-9-10-21(2)26-18-29-24(12-14-34(5,6)37-8)30-19-31-22(16-32(35)38-31)15-27(30)23(28(29)17-25(20)26)11-13-33(3,4)36-7/h9-10,15-19H,1-8H3
InChIKeyUPZIUUXFXQUTOK-UHFFFAOYSA-N
XLogP8.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The IUPAC name of 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene (CID 129120001) is 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is COC(C)(C)C#Cc1c2cc3cc(F)sc3cc2c(C#CC(C)(C)OC)c2cc3c(C)ccc(C)c3cc12.
What is the InChIKey of 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
The InChIKey is UPZIUUXFXQUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FO2S/c1-20-9-10-21(2)26-18-29-24(12-14-34(5,6)37-8)30-19-31-22(16-32(35)38-31)15-27(30)23(28(29)17-25(20)26)11-13-33(3,4)36-7/h9-10,15-19H,1-8H3.
What are the key properties of 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene?
7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene has a molecular weight of 522.69 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,12-bis(3-methoxy-3-methylbut-1-ynyl)-16,19-dimethyl-6-thiapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),2,4,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 129120001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).