4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione

C28H40O5 — CID 21301469

IUPAC4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione
SMILESCC1CC(C)C(C)C(C)C(O)C(C)C(=O)OC(C#Cc2ccccc2)C(C)C(O)C(C)C1=O
InChIInChI=1S/C28H40O5/c1-16-15-17(2)25(29)21(6)27(31)20(5)24(14-13-23-11-9-8-10-12-23)33-28(32)22(7)26(30)19(4)18(16)3/h8-12,16-22,24,26-27,30-31H,15H2,1-7H3
InChIKeySLLGKTGQLJKQRT-UHFFFAOYSA-N
MW456.62 g/mol
LogP4.10
Rot. Bonds

About 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione

4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione (PubChem CID 21301469) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione
PubChem CID21301469
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione
SMILESCC1CC(C)C(C)C(C)C(O)C(C)C(=O)OC(C#Cc2ccccc2)C(C)C(O)C(C)C1=O
InChIInChI=1S/C28H40O5/c1-16-15-17(2)25(29)21(6)27(31)20(5)24(14-13-23-11-9-8-10-12-23)33-28(32)22(7)26(30)19(4)18(16)3/h8-12,16-22,24,26-27,30-31H,15H2,1-7H3
InChIKeySLLGKTGQLJKQRT-UHFFFAOYSA-N
XLogP4.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(2-phenylethynyl)oxetan-2-one
CID 102261327
4,6-dihydroxy-3,5,7,9,11,12-hexamethyl-oxacyclododecane-2,10-dione
CID 23397910
14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 20826742
(1R,4R,5S,6R,7S,8S,10R,12R,13S,14R)-5,7,13-trihydroxy-4,6,8,10,12-pentamethyl-2-oxabicyclo[12.4.0]octadec-15-ene-3,11-dione
CID 59923976
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-(3-azidopropyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 59106540
16-ethyl-4,6,7,14-tetrahydroxy-3,5,7,9,11,13,15-heptamethyl-oxacyclohexadecane-2,12-dione
CID 101197490
(3R,4S,6R,7S,9R,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,7,9,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986244
[(2R,3S,4S)-4-hydroxy-2-(2-phenylethynyl)thiolan-3-yl]-phenylmethanone
CID 177387594
(3R,4R,5R,6R)-4-hydroxy-3,5,6-trimethyloxan-2-one
CID 58594793
(3S)-3-(2-phenylethynyl)oxolan-2-one
CID 125489360
(3R,4R,5S,8R,11R,12R,13S,16R,19R,20R,21S,24R)-4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
CID 139065675
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089

Frequently Asked Questions

What is the IUPAC name of 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione?
The IUPAC name of 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione (CID 21301469) is 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione?
The canonical SMILES for 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione is CC1CC(C)C(C)C(C)C(O)C(C)C(=O)OC(C#Cc2ccccc2)C(C)C(O)C(C)C1=O.
What is the InChIKey of 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione?
The InChIKey is SLLGKTGQLJKQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O5/c1-16-15-17(2)25(29)21(6)27(31)20(5)24(14-13-23-11-9-8-10-12-23)33-28(32)22(7)26(30)19(4)18(16)3/h8-12,16-22,24,26-27,30-31H,15H2,1-7H3.
What are the key properties of 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione?
4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione has a molecular weight of 456.62 g/mol, XLogP of 4.10, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 21301469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).