14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C20H35ClO6 — CID 20826742

IUPAC14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC1CC(C)C(O)C(C)C(O)C(C)C(=O)OC(CCl)C(C)C(O)C(C)C1=O
InChIInChI=1S/C20H35ClO6/c1-9-7-10(2)17(23)13(5)19(25)14(6)20(26)27-15(8-21)11(3)18(24)12(4)16(9)22/h9-15,17-19,23-25H,7-8H2,1-6H3
InChIKeyLJSOZDWCIQXGAV-UHFFFAOYSA-N
MW406.95 g/mol
LogP2.01
Rot. Bonds1

About 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 20826742) has the molecular formula C20H35ClO6 and a molecular weight of 406.95 g/mol. Its IUPAC name is 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID20826742
Molecular FormulaC20H35ClO6
Molecular Weight406.95 g/mol
Exact Mass406.21
IUPAC Name14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESCC1CC(C)C(O)C(C)C(O)C(C)C(=O)OC(CCl)C(C)C(O)C(C)C1=O
InChIInChI=1S/C20H35ClO6/c1-9-7-10(2)17(23)13(5)19(25)14(6)20(26)27-15(8-21)11(3)18(24)12(4)16(9)22/h9-15,17-19,23-25H,7-8H2,1-6H3
InChIKeyLJSOZDWCIQXGAV-UHFFFAOYSA-N
XLogP2.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Related Compounds

4,6-dihydroxy-3,5,7,9,11,12-hexamethyl-oxacyclododecane-2,10-dione
CID 23397910
(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
(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,5R,6S)-6-(chloromethyl)-3,5-dimethyloxan-2-one
CID 142897211
16-ethyl-4,6,7,14-tetrahydroxy-3,5,7,9,11,13,15-heptamethyl-oxacyclohexadecane-2,12-dione
CID 101197490
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(3R,4S,5R,7S,11S,12R,13R,14R)-14-ethyl-4,10,12-trihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecan-2-one
CID 59895535
(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
(3S,4R,5S,6S)-4-hydroxy-6-(3-hydroxypropyl)-3,5-dimethyloxan-2-one
CID 46894503
4,12-dihydroxy-3,5,6,7,9,11,13-heptamethyl-14-(2-phenylethynyl)-oxacyclotetradecane-2,10-dione
CID 21301469
(3R,4S,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546

Frequently Asked Questions

What is the IUPAC name of 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 20826742) is 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC1CC(C)C(O)C(C)C(O)C(C)C(=O)OC(CCl)C(C)C(O)C(C)C1=O.
What is the InChIKey of 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is LJSOZDWCIQXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35ClO6/c1-9-7-10(2)17(23)13(5)19(25)14(6)20(26)27-15(8-21)11(3)18(24)12(4)16(9)22/h9-15,17-19,23-25H,7-8H2,1-6H3.
What are the key properties of 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 406.95 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 20826742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).