(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione

C20H30O5 — CID 162957921

IUPAC(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)/C(C)=C\[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@@]1(C)O
InChIInChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3/b9-8-,14-11-/t12-,13+,15+,17+,20+/m0/s1
InChIKeyIUDAFVFBMHXFER-QOUINDCWSA-N
MW350.46 g/mol
LogP3.01
Rot. Bonds1

About (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione

(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione (PubChem CID 162957921) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
PubChem CID162957921
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)/C(C)=C\[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@@]1(C)O
InChIInChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3/b9-8-,14-11-/t12-,13+,15+,17+,20+/m0/s1
InChIKeyIUDAFVFBMHXFER-QOUINDCWSA-N
XLogP3.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione with MolForge

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Related Compounds

(3R,5Z,7S,9R,11Z,13S,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 6443728
(3R,5R,6S,7S,9R,11Z,13S,14R)-6-[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 162919152
(3R,5S,6S,7S,9R,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 131850668
(11Z)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 6436532
(3S,4S,5S,7S,9E,11R,12R)-4-[(2S,3R,4S)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-12-ethyl-11-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 162857986
(5E,7S,9R,11E,13R,14R)-14-ethyl-5,7,9,13-tetramethyl-3-methylidene-1-oxacyclotetradeca-5,11-diene-2,4,10-trione
CID 89059125
(1S,2R,5R,6S,7E,10R,12S,13S,17R)-5-ethyl-2,6,10,12,15,15,17-heptamethyl-6-phenylmethoxy-4,14,16-trioxabicyclo[11.3.1]heptadec-7-ene-3,9-dione
CID 11134884
(3R,5R,6R,7R,9R,13S,14R)-14-ethyl-13-hydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 90707454
(3S,5R,7R,9R,11E,13S,14R)-14-ethyl-3-fluoro-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
CID 71193889
(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
(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
CID 72799876
CID 72799876

Frequently Asked Questions

What is the IUPAC name of (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
The IUPAC name of (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione (CID 162957921) is (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione.
What is the SMILES notation for (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
The canonical SMILES for (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)/C(C)=C\[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@@]1(C)O.
What is the InChIKey of (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
The InChIKey is IUDAFVFBMHXFER-QOUINDCWSA-N. The full InChI is InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)13(3)10-12(2)11-14(4)18(22)15(5)19(23)25-17/h8-9,11-13,15,17,24H,7,10H2,1-6H3/b9-8-,14-11-/t12-,13+,15+,17+,20+/m0/s1.
What are the key properties of (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione?
(3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione has a molecular weight of 350.46 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z,7S,9R,11Z,13R,14R)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,4,10-trione is sourced from PubChem (CID 162957921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).