9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione

C22H28O4 — CID 123911474

IUPAC9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione
SMILESC=C1C(=O)C23CCC1CC2C12CCCC(C)(C=COC1)C2C(CO)C3=O
InChIInChI=1S/C22H28O4/c1-13-14-4-7-22(18(13)24)16(10-14)21-6-3-5-20(2,8-9-26-12-21)17(21)15(11-23)19(22)25/h8-9,14-17,23H,1,3-7,10-12H2,2H3
InChIKeyFLBDLAFRRFWXHO-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.06
Rot. Bonds1

About 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione

9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione (PubChem CID 123911474) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione.

Molecular Properties

Compound Name9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione
PubChem CID123911474
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione
SMILESC=C1C(=O)C23CCC1CC2C12CCCC(C)(C=COC1)C2C(CO)C3=O
InChIInChI=1S/C22H28O4/c1-13-14-4-7-22(18(13)24)16(10-14)21-6-3-5-20(2,8-9-26-12-21)17(21)15(11-23)19(22)25/h8-9,14-17,23H,1,3-7,10-12H2,2H3
InChIKeyFLBDLAFRRFWXHO-UHFFFAOYSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione?
The IUPAC name of 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione (CID 123911474) is 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione.
What is the SMILES notation for 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione?
The canonical SMILES for 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione is C=C1C(=O)C23CCC1CC2C12CCCC(C)(C=COC1)C2C(CO)C3=O.
What is the InChIKey of 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione?
The InChIKey is FLBDLAFRRFWXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-13-14-4-7-22(18(13)24)16(10-14)21-6-3-5-20(2,8-9-26-12-21)17(21)15(11-23)19(22)25/h8-9,14-17,23H,1,3-7,10-12H2,2H3.
What are the key properties of 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione?
9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione has a molecular weight of 356.46 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione is sourced from PubChem (CID 123911474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).