(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

C23H33O5- — CID 143448339

IUPAC(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
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](O)(CC4[C@]5([O-])CO[C@@H]5CC[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C23H33O5/c1-6-16-27-18-17-13(2)7-10-22(24,20(17,3)4)11-14-21(5,19(18)28-16)9-8-15-23(14,25)12-26-15/h6,14-16,18-19,24H,1,7-12H2,2-5H3/q-1/t14?,15-,16-,18-,19-,21-,22-,23-/m1/s1
InChIKeyQQDBTKSNELAXNN-FEURVMKPSA-N
MW389.51 g/mol
LogP2.47
Rot. Bonds1

About (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

(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 (PubChem CID 143448339) has the molecular formula C23H33O5- and a molecular weight of 389.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143448339
Molecular FormulaC23H33O5-
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC Name(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
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](O)(CC4[C@]5([O-])CO[C@@H]5CC[C@@]4(C)[C@@H]2O1)C3(C)C
InChIInChI=1S/C23H33O5/c1-6-16-27-18-17-13(2)7-10-22(24,20(17,3)4)11-14-21(5,19(18)28-16)9-8-15-23(14,25)12-26-15/h6,14-16,18-19,24H,1,7-12H2,2-5H3/q-1/t14?,15-,16-,18-,19-,21-,22-,23-/m1/s1
InChIKeyQQDBTKSNELAXNN-FEURVMKPSA-N
XLogP2.47
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](O)(CC4[C@]5([O-])CO[C@@H]5CC[C@@]4(C)[C@@H]2O1)C3(C)C.
What is the InChIKey of (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?
The InChIKey is QQDBTKSNELAXNN-FEURVMKPSA-N. The full InChI is InChI=1S/C23H33O5/c1-6-16-27-18-17-13(2)7-10-22(24,20(17,3)4)11-14-21(5,19(18)28-16)9-8-15-23(14,25)12-26-15/h6,14-16,18-19,24H,1,7-12H2,2-5H3/q-1/t14?,15-,16-,18-,19-,21-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.51 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143448339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).