2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione

C20H28O4 — CID 73228234

IUPAC2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
SMILESC=C1C(=O)C23OC2C1CCC(=O)C1(C)CCCC(C)(C)C1CC3O
InChIInChI=1S/C20H28O4/c1-11-12-6-7-14(21)19(4)9-5-8-18(2,3)13(19)10-15(22)20(16(11)23)17(12)24-20/h12-13,15,17,22H,1,5-10H2,2-4H3
InChIKeyFMJYLEICZDKMFF-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.83
Rot. Bonds

About 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione

2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione (PubChem CID 73228234) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione.

Molecular Properties

Compound Name2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
PubChem CID73228234
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
SMILESC=C1C(=O)C23OC2C1CCC(=O)C1(C)CCCC(C)(C)C1CC3O
InChIInChI=1S/C20H28O4/c1-11-12-6-7-14(21)19(4)9-5-8-18(2,3)13(19)10-15(22)20(16(11)23)17(12)24-20/h12-13,15,17,22H,1,5-10H2,2-4H3
InChIKeyFMJYLEICZDKMFF-UHFFFAOYSA-N
XLogP2.83
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 163052777
[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
CID 98560815
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 10928966
(8aS)-5,5,8a-trimethyl-1-methylidene-3,4,4a,6,7,8-hexahydronaphthalen-2-one
CID 10703503
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
(1R,2R,5S,8R,9R,13R,14S,15R,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 20786684
(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 56603077
(1R,2R,4R,9R,10S,12S,13R,16R)-2,12,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 25195034
(1R,2R,3S,5S,8R,9S,11S,13S,14S,15R)-3,13,14-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 163094566
(1S,2S,5S,8S,9R,11R,15S,16S,18R)-15,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 102371731
1-hydroxy-6,6,9a-trimethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-3-one
CID 22967436

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The IUPAC name of 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione (CID 73228234) is 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione.
What is the SMILES notation for 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The canonical SMILES for 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione is C=C1C(=O)C23OC2C1CCC(=O)C1(C)CCCC(C)(C)C1CC3O.
What is the InChIKey of 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
The InChIKey is FMJYLEICZDKMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-12-6-7-14(21)19(4)9-5-8-18(2,3)13(19)10-15(22)20(16(11)23)17(12)24-20/h12-13,15,17,22H,1,5-10H2,2-4H3.
What are the key properties of 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione?
2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione has a molecular weight of 332.44 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione is sourced from PubChem (CID 73228234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).