(3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione

C20H32O5 — CID 6444103

IUPAC(3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione
SMILESCC[C@@H]1OC(=O)[C@H](C)C(O)/C(C)=C/C(=O)CC(C)C(O)/C(C)=C/C1C
InChIInChI=1S/C20H32O5/c1-7-17-11(2)8-12(3)18(22)13(4)9-16(21)10-14(5)19(23)15(6)20(24)25-17/h8,10-11,13,15,17-19,22-23H,7,9H2,1-6H3/b12-8+,14-10+/t11?,13?,15-,17+,18?,19?/m1/s1
InChIKeyHFFNYHVDXSAHMB-HAMUIWQFSA-N
MW352.47 g/mol
LogP2.80
Rot. Bonds1

About (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione

(3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione (PubChem CID 6444103) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione.

Molecular Properties

Compound Name(3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione
PubChem CID6444103
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione
SMILESCC[C@@H]1OC(=O)[C@H](C)C(O)/C(C)=C/C(=O)CC(C)C(O)/C(C)=C/C1C
InChIInChI=1S/C20H32O5/c1-7-17-11(2)8-12(3)18(22)13(4)9-16(21)10-14(5)19(23)15(6)20(24)25-17/h8,10-11,13,15,17-19,22-23H,7,9H2,1-6H3/b12-8+,14-10+/t11?,13?,15-,17+,18?,19?/m1/s1
InChIKeyHFFNYHVDXSAHMB-HAMUIWQFSA-N
XLogP2.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione?
The IUPAC name of (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione (CID 6444103) is (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione.
What is the SMILES notation for (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione?
The canonical SMILES for (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione is CC[C@@H]1OC(=O)[C@H](C)C(O)/C(C)=C/C(=O)CC(C)C(O)/C(C)=C/C1C.
What is the InChIKey of (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione?
The InChIKey is HFFNYHVDXSAHMB-HAMUIWQFSA-N. The full InChI is InChI=1S/C20H32O5/c1-7-17-11(2)8-12(3)18(22)13(4)9-16(21)10-14(5)19(23)15(6)20(24)25-17/h8,10-11,13,15,17-19,22-23H,7,9H2,1-6H3/b12-8+,14-10+/t11?,13?,15-,17+,18?,19?/m1/s1.
What are the key properties of (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione?
(3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione has a molecular weight of 352.47 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5E,11E,14S)-14-ethyl-4,10-dihydroxy-3,5,9,11,13-pentamethyl-1-oxacyclotetradeca-5,11-diene-2,7-dione is sourced from PubChem (CID 6444103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).