(2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene

C24H36O3 — CID 147421381

IUPAC(2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](C)(CC4[C@@H]5CO[C@@H]5CC[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C24H36O3/c1-7-18-26-20-19-14(2)8-10-23(5,22(19,3)4)12-16-15-13-25-17(15)9-11-24(16,6)21(20)27-18/h7,15-18,20-21H,1,8-13H2,2-6H3/t15-,16?,17+,18+,20+,21+,23-,24+/m0/s1
InChIKeyDSNVGWUQKFEPON-JCETXNJYSA-N
MW372.55 g/mol
LogP5.26
Rot. Bonds1

About (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene

(2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene (PubChem CID 147421381) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene.

Molecular Properties

Compound Name(2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene
PubChem CID147421381
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](C)(CC4[C@@H]5CO[C@@H]5CC[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C24H36O3/c1-7-18-26-20-19-14(2)8-10-23(5,22(19,3)4)12-16-15-13-25-17(15)9-11-24(16,6)21(20)27-18/h7,15-18,20-21H,1,8-13H2,2-6H3/t15-,16?,17+,18+,20+,21+,23-,24+/m0/s1
InChIKeyDSNVGWUQKFEPON-JCETXNJYSA-N
XLogP5.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene with MolForge

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Related Compounds

[(2R,4S,6S,7R,10R,13S,14S,15S,16R,18S)-4-ethenyl-16,18-dihydroxy-7,15,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-13-yl] acetate
CID 60061735
(2R,4S,6S,10R,16R)-4-ethenyl-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),8-diene-13,16-diol
CID 89246449
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
16-Hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-4-carbaldehyde
CID 123276097
4-Ethenyl-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 123340621
4-Ethenyl-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 123786466
1-(16-Hydroxy-20,20-dimethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-4-yl)ethane-1,2-diol
CID 123991735
(2R,4S,6S,7R,10R,13S,16R)-4-ethenyl-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-13-olate
CID 143448339
(2R,4S,6S,7R,10R,13R,16R)-4-ethenyl-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-16-ol
CID 143448348
(2R,4S,6S,7R,10R,14S)-4-ethenyl-10-ethoxy-7,14,17,18,18-pentamethyl-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-ene
CID 143448349
(2R,4S,6S,7R,10R,13R,16S,18S)-4-ethenyl-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene-16,18-diol
CID 143448373
ethanol;(13R,14Z)-4-ethenyl-16-hydroperoxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icosa-1(19),14-diene;propane
CID 143448384

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene?
The IUPAC name of (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene (CID 147421381) is (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene.
What is the SMILES notation for (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene?
The canonical SMILES for (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene is C=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](C)(CC4[C@@H]5CO[C@@H]5CC[C@@]4(C)[C@@H]2O1)C3(C)C.
What is the InChIKey of (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene?
The InChIKey is DSNVGWUQKFEPON-JCETXNJYSA-N. The full InChI is InChI=1S/C24H36O3/c1-7-18-26-20-19-14(2)8-10-23(5,22(19,3)4)12-16-15-13-25-17(15)9-11-24(16,6)21(20)27-18/h7,15-18,20-21H,1,8-13H2,2-6H3/t15-,16?,17+,18+,20+,21+,23-,24+/m0/s1.
What are the key properties of (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene?
(2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene has a molecular weight of 372.55 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6S,7R,10R,13R,16S)-4-ethenyl-7,16,19,20,20-pentamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-ene is sourced from PubChem (CID 147421381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).