(1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol

C21H20O4 — CID 162829878

IUPAC(1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol
SMILESCC1(C)C=Cc2cc3c(cc2O1)C[C@@H]1c2ccc(O)cc2OC[C@]31O
InChIInChI=1S/C21H20O4/c1-20(2)6-5-12-7-16-13(9-18(12)25-20)8-17-15-4-3-14(22)10-19(15)24-11-21(16,17)23/h3-7,9-10,17,22-23H,8,11H2,1-2H3/t17-,21+/m1/s1
InChIKeyXLMLWOVGJUHULI-UTKZUKDTSA-N
MW336.39 g/mol
LogP3.50
Rot. Bonds

About (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol

(1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol (PubChem CID 162829878) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol.

Molecular Properties

Compound Name(1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol
PubChem CID162829878
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol
SMILESCC1(C)C=Cc2cc3c(cc2O1)C[C@@H]1c2ccc(O)cc2OC[C@]31O
InChIInChI=1S/C21H20O4/c1-20(2)6-5-12-7-16-13(9-18(12)25-20)8-17-15-4-3-14(22)10-19(15)24-11-21(16,17)23/h3-7,9-10,17,22-23H,8,11H2,1-2H3/t17-,21+/m1/s1
InChIKeyXLMLWOVGJUHULI-UTKZUKDTSA-N
XLogP3.50
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol?
The IUPAC name of (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol (CID 162829878) is (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol.
What is the SMILES notation for (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol?
The canonical SMILES for (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol is CC1(C)C=Cc2cc3c(cc2O1)C[C@@H]1c2ccc(O)cc2OC[C@]31O.
What is the InChIKey of (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol?
The InChIKey is XLMLWOVGJUHULI-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H20O4/c1-20(2)6-5-12-7-16-13(9-18(12)25-20)8-17-15-4-3-14(22)10-19(15)24-11-21(16,17)23/h3-7,9-10,17,22-23H,8,11H2,1-2H3/t17-,21+/m1/s1.
What are the key properties of (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol?
(1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol has a molecular weight of 336.39 g/mol, XLogP of 3.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R)-7,7-dimethyl-8,20-dioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),5,10,14(19),15,17-heptaene-1,17-diol is sourced from PubChem (CID 162829878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).