(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione

C20H34O5 — CID 59895520

IUPAC(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC(=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C20H34O5/c1-7-17-13(4)10-12(3)16(21)9-8-11(2)18(22)14(5)19(23)15(6)20(24)25-17/h11-15,17-18,22H,7-10H2,1-6H3/t11-,12+,13+,14+,15+,17+,18-/m0/s1
InChIKeyXEDFSNBFQIXSHV-LPBVGCFOSA-N
MW354.49 g/mol
LogP3.17
Rot. Bonds1

About (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione

(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione (PubChem CID 59895520) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione.

Molecular Properties

Compound Name(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
PubChem CID59895520
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC(=O)[C@H](C)C[C@H]1C
InChIInChI=1S/C20H34O5/c1-7-17-13(4)10-12(3)16(21)9-8-11(2)18(22)14(5)19(23)15(6)20(24)25-17/h11-15,17-18,22H,7-10H2,1-6H3/t11-,12+,13+,14+,15+,17+,18-/m0/s1
InChIKeyXEDFSNBFQIXSHV-LPBVGCFOSA-N
XLogP3.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione with MolForge

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Related Compounds

14-ethyl-6,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione
CID 21343786
(3S,9R,10S,11R,12R)-12-ethyl-4,10-dihydroxy-3,5,9,11-tetramethyl-oxacyclododecane-2,8-dione
CID 59895546
(3R,5S,7R,11R)-4-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-oxacyclododecane-2,8-dione
CID 177411529
(3R,5S,6R)-6-ethyl-3,5-dimethyloxane-2,4-dione
CID 53348666
(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,5S,7R,9Z,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 6441955
(8S,9R,10S,11S)-4-ethyl-8,10-dihydroxy-3,7,11-trimethyl-5-oxabicyclo[7.3.1]tridecane-2,6-dione
CID 70887250
(4S,5R,6R)-6-ethyl-4-hydroxy-3,5-dimethyloxan-2-one
CID 59511089
(3R,4S,5S,6S,7S,11R,12S,13R,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4,12-dihydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
CID 59986234
14-(chloromethyl)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
CID 20826742
(3R,5R,6S,7S,9R,11E,13R,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 5282036
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione?
The IUPAC name of (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione (CID 59895520) is (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione.
What is the SMILES notation for (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione?
The canonical SMILES for (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC(=O)[C@H](C)C[C@H]1C.
What is the InChIKey of (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione?
The InChIKey is XEDFSNBFQIXSHV-LPBVGCFOSA-N. The full InChI is InChI=1S/C20H34O5/c1-7-17-13(4)10-12(3)16(21)9-8-11(2)18(22)14(5)19(23)15(6)20(24)25-17/h11-15,17-18,22H,7-10H2,1-6H3/t11-,12+,13+,14+,15+,17+,18-/m0/s1.
What are the key properties of (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione?
(3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione has a molecular weight of 354.49 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6S,7S,11R,13R,14R)-14-ethyl-6-hydroxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,4,10-trione is sourced from PubChem (CID 59895520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).