3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione

C25H36O5 — CID 70209861

IUPAC3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione
SMILESC=C1C2CC3C(C(C)C)C(=O)CC3(C)CC2C(C)=CCC2C(C)OC(=O)C(O)C12O
InChIInChI=1S/C25H36O5/c1-12(2)21-19-9-16-14(4)25(29)18(15(5)30-23(28)22(25)27)8-7-13(3)17(16)10-24(19,6)11-20(21)26/h7,12,15-19,21-22,27,29H,4,8-11H2,1-3,5-6H3
InChIKeyZQOATJSVGUSMMM-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.44
Rot. Bonds1

About 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione

3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione (PubChem CID 70209861) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione.

Molecular Properties

Compound Name3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione
PubChem CID70209861
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione
SMILESC=C1C2CC3C(C(C)C)C(=O)CC3(C)CC2C(C)=CCC2C(C)OC(=O)C(O)C12O
InChIInChI=1S/C25H36O5/c1-12(2)21-19-9-16-14(4)25(29)18(15(5)30-23(28)22(25)27)8-7-13(3)17(16)10-24(19,6)11-20(21)26/h7,12,15-19,21-22,27,29H,4,8-11H2,1-3,5-6H3
InChIKeyZQOATJSVGUSMMM-UHFFFAOYSA-N
XLogP3.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione?
The IUPAC name of 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione (CID 70209861) is 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione.
What is the SMILES notation for 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione?
The canonical SMILES for 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione is C=C1C2CC3C(C(C)C)C(=O)CC3(C)CC2C(C)=CCC2C(C)OC(=O)C(O)C12O.
What is the InChIKey of 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione?
The InChIKey is ZQOATJSVGUSMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O5/c1-12(2)21-19-9-16-14(4)25(29)18(15(5)30-23(28)22(25)27)8-7-13(3)17(16)10-24(19,6)11-20(21)26/h7,12,15-19,21-22,27,29H,4,8-11H2,1-3,5-6H3.
What are the key properties of 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione?
3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione has a molecular weight of 416.56 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione is sourced from PubChem (CID 70209861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).