(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

C20H32O6 — CID 163045265

IUPAC(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@@]1(C)O
InChIInChI=1S/C20H32O6/c1-7-16-20(6,25)9-8-15(21)11(2)10-12(3)17(22)13(4)18(23)14(5)19(24)26-16/h8-9,11-14,16-17,22,25H,7,10H2,1-6H3/b9-8-/t11-,12+,13+,14-,16-,17-,20-/m1/s1
InChIKeyLGZPXBXIIGFHEV-ASHIMXRXSA-N
MW368.47 g/mol
LogP2.06
Rot. Bonds1

About (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione

(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (PubChem CID 163045265) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.

Molecular Properties

Compound Name(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
PubChem CID163045265
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@@]1(C)O
InChIInChI=1S/C20H32O6/c1-7-16-20(6,25)9-8-15(21)11(2)10-12(3)17(22)13(4)18(23)14(5)19(24)26-16/h8-9,11-14,16-17,22,25H,7,10H2,1-6H3/b9-8-/t11-,12+,13+,14-,16-,17-,20-/m1/s1
InChIKeyLGZPXBXIIGFHEV-ASHIMXRXSA-N
XLogP2.06
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The IUPAC name of (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione (CID 163045265) is (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione.
What is the SMILES notation for (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The canonical SMILES for (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C\[C@@]1(C)O.
What is the InChIKey of (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
The InChIKey is LGZPXBXIIGFHEV-ASHIMXRXSA-N. The full InChI is InChI=1S/C20H32O6/c1-7-16-20(6,25)9-8-15(21)11(2)10-12(3)17(22)13(4)18(23)14(5)19(24)26-16/h8-9,11-14,16-17,22,25H,7,10H2,1-6H3/b9-8-/t11-,12+,13+,14-,16-,17-,20-/m1/s1.
What are the key properties of (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione?
(3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione has a molecular weight of 368.47 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7S,9R,11Z,13R,14R)-14-ethyl-6,13-dihydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradec-11-ene-2,4,10-trione is sourced from PubChem (CID 163045265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).