(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

C23H32O5 — CID 89246449

IUPAC(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
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](O)(CC4C(C)(C=C[C@H]5OCC45O)[C@@H]2O1)C3(C)C
InChIInChI=1S/C23H32O5/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/h6,8-9,14-16,18-19,24-25H,1,7,10-12H2,2-5H3/t14?,15-,16-,18-,19-,21?,22-,23?/m1/s1
InChIKeyPEJGJONANBXDCM-ZRYDUNRGSA-N
MW388.50 g/mol
LogP2.88
Rot. Bonds1

About (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

(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 (PubChem CID 89246449) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89246449
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(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
SMILESC=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](O)(CC4C(C)(C=C[C@H]5OCC45O)[C@@H]2O1)C3(C)C
InChIInChI=1S/C23H32O5/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/h6,8-9,14-16,18-19,24-25H,1,7,10-12H2,2-5H3/t14?,15-,16-,18-,19-,21?,22-,23?/m1/s1
InChIKeyPEJGJONANBXDCM-ZRYDUNRGSA-N
XLogP2.88
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@H]1O[C@@H]2C3=C(C)CC[C@@](O)(CC4C(C)(C=C[C@H]5OCC45O)[C@@H]2O1)C3(C)C.
What is the InChIKey of (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?
The InChIKey is PEJGJONANBXDCM-ZRYDUNRGSA-N. The full InChI is InChI=1S/C23H32O5/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/h6,8-9,14-16,18-19,24-25H,1,7,10-12H2,2-5H3/t14?,15-,16-,18-,19-,21?,22-,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 388.50 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89246449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).