4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione

C27H32O6 — CID 162867887

IUPAC4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione
SMILESC=C1C(=O)C23C4CC5C(C)(C)C(=O)CCC5(C)C2CCC1C3OC(c1cc(O)cc(O)c1)O4
InChIInChI=1S/C27H32O6/c1-13-17-5-6-18-26(4)8-7-20(30)25(2,3)19(26)12-21-27(18,22(13)31)23(17)33-24(32-21)14-9-15(28)11-16(29)10-14/h9-11,17-19,21,23-24,28-29H,1,5-8,12H2,2-4H3
InChIKeyQXADNDKJZBIYOZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.45
Rot. Bonds1

About 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione

4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione (PubChem CID 162867887) has the molecular formula C27H32O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione.

Molecular Properties

Compound Name4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione
PubChem CID162867887
Molecular FormulaC27H32O6
Molecular Weight452.55 g/mol
Exact Mass452.22
IUPAC Name4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione
SMILESC=C1C(=O)C23C4CC5C(C)(C)C(=O)CCC5(C)C2CCC1C3OC(c1cc(O)cc(O)c1)O4
InChIInChI=1S/C27H32O6/c1-13-17-5-6-18-26(4)8-7-20(30)25(2,3)19(26)12-21-27(18,22(13)31)23(17)33-24(32-21)14-9-15(28)11-16(29)10-14/h9-11,17-19,21,23-24,28-29H,1,5-8,12H2,2-4H3
InChIKeyQXADNDKJZBIYOZ-UHFFFAOYSA-N
XLogP4.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione with MolForge

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CID 100918282

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione?
The IUPAC name of 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione (CID 162867887) is 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione.
What is the SMILES notation for 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione?
The canonical SMILES for 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione is C=C1C(=O)C23C4CC5C(C)(C)C(=O)CCC5(C)C2CCC1C3OC(c1cc(O)cc(O)c1)O4.
What is the InChIKey of 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione?
The InChIKey is QXADNDKJZBIYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O6/c1-13-17-5-6-18-26(4)8-7-20(30)25(2,3)19(26)12-21-27(18,22(13)31)23(17)33-24(32-21)14-9-15(28)11-16(29)10-14/h9-11,17-19,21,23-24,28-29H,1,5-8,12H2,2-4H3.
What are the key properties of 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione?
4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione has a molecular weight of 452.55 g/mol, XLogP of 4.45, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione is sourced from PubChem (CID 162867887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).