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

C21H32O6 — CID 123991735

IUPAC1-(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
SMILESCC1(C)C2=CCCC1(O)CC1C3COC3CCC1C1OC(C(O)CO)OC21
InChIInChI=1S/C21H32O6/c1-20(2)14-4-3-7-21(20,24)8-12-11(5-6-16-13(12)10-25-16)17-18(14)27-19(26-17)15(23)9-22/h4,11-13,15-19,22-24H,3,5-10H2,1-2H3
InChIKeyPWWFHNZDPSGCCS-UHFFFAOYSA-N
MW380.48 g/mol
LogP1.37
Rot. Bonds2

About 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

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 (PubChem CID 123991735) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123991735
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name1-(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
SMILESCC1(C)C2=CCCC1(O)CC1C3COC3CCC1C1OC(C(O)CO)OC21
InChIInChI=1S/C21H32O6/c1-20(2)14-4-3-7-21(20,24)8-12-11(5-6-16-13(12)10-25-16)17-18(14)27-19(26-17)15(23)9-22/h4,11-13,15-19,22-24H,3,5-10H2,1-2H3
InChIKeyPWWFHNZDPSGCCS-UHFFFAOYSA-N
XLogP1.37
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C2=CCCC1(O)CC1C3COC3CCC1C1OC(C(O)CO)OC21.
What is the InChIKey of 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?
The InChIKey is PWWFHNZDPSGCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O6/c1-20(2)14-4-3-7-21(20,24)8-12-11(5-6-16-13(12)10-25-16)17-18(14)27-19(26-17)15(23)9-22/h4,11-13,15-19,22-24H,3,5-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 380.48 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123991735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).