10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol

C22H30O4 — CID 123175889

IUPAC10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol
SMILESC=CC1OC2C3=CCCC(O)(CC45CC6OC(CCC4C2O1)C65)C3(C)C
InChIInChI=1S/C22H30O4/c1-4-16-25-18-12-6-5-9-22(23,20(12,2)3)11-21-10-15-17(21)14(24-15)8-7-13(21)19(18)26-16/h4,6,13-19,23H,1,5,7-11H2,2-3H3
InChIKeyMBTCQBOEYCVMKE-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.35
Rot. Bonds1

About 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol

10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol (PubChem CID 123175889) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol.

Molecular Properties

Compound Name10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol
PubChem CID123175889
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol
SMILESC=CC1OC2C3=CCCC(O)(CC45CC6OC(CCC4C2O1)C65)C3(C)C
InChIInChI=1S/C22H30O4/c1-4-16-25-18-12-6-5-9-22(23,20(12,2)3)11-21-10-15-17(21)14(24-15)8-7-13(21)19(18)26-16/h4,6,13-19,23H,1,5,7-11H2,2-3H3
InChIKeyMBTCQBOEYCVMKE-UHFFFAOYSA-N
XLogP3.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol?
The IUPAC name of 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol (CID 123175889) is 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol.
What is the SMILES notation for 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol?
The canonical SMILES for 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol is C=CC1OC2C3=CCCC(O)(CC45CC6OC(CCC4C2O1)C65)C3(C)C.
What is the InChIKey of 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol?
The InChIKey is MBTCQBOEYCVMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-4-16-25-18-12-6-5-9-22(23,20(12,2)3)11-21-10-15-17(21)14(24-15)8-7-13(21)19(18)26-16/h4,6,13-19,23H,1,5,7-11H2,2-3H3.
What are the key properties of 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol?
10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol has a molecular weight of 358.48 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethenyl-21,21-dimethyl-9,11,17-trioxahexacyclo[14.3.1.13,7.01,13.08,12.018,20]henicos-6-en-3-ol is sourced from PubChem (CID 123175889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).