(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one

C18H28O5 — CID 162654712

IUPAC(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESCO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1CO
InChIInChI=1S/C18H28O5/c1-13-6-5-7-15(12-19)16(22-4)8-10-18(3,21)11-9-17(20)23-14(13)2/h7-11,13-14,16,19,21H,5-6,12H2,1-4H3/b10-8+,11-9+,15-7+/t13-,14+,16-,18+/m0/s1
InChIKeyGWVYOWBVTVOJQJ-ZIKWLIONSA-N
MW324.42 g/mol
LogP2.15
Rot. Bonds2

About (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one

(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (PubChem CID 162654712) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.

Molecular Properties

Compound Name(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
PubChem CID162654712
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESCO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1CO
InChIInChI=1S/C18H28O5/c1-13-6-5-7-15(12-19)16(22-4)8-10-18(3,21)11-9-17(20)23-14(13)2/h7-11,13-14,16,19,21H,5-6,12H2,1-4H3/b10-8+,11-9+,15-7+/t13-,14+,16-,18+/m0/s1
InChIKeyGWVYOWBVTVOJQJ-ZIKWLIONSA-N
XLogP2.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.15
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 (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The IUPAC name of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (CID 162654712) is (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.
What is the SMILES notation for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The canonical SMILES for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is CO[C@H]1/C=C/[C@@](C)(O)/C=C/C(=O)O[C@H](C)[C@@H](C)CC/C=C/1CO.
What is the InChIKey of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The InChIKey is GWVYOWBVTVOJQJ-ZIKWLIONSA-N. The full InChI is InChI=1S/C18H28O5/c1-13-6-5-7-15(12-19)16(22-4)8-10-18(3,21)11-9-17(20)23-14(13)2/h7-11,13-14,16,19,21H,5-6,12H2,1-4H3/b10-8+,11-9+,15-7+/t13-,14+,16-,18+/m0/s1.
What are the key properties of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one has a molecular weight of 324.42 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-9-(hydroxymethyl)-8-methoxy-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is sourced from PubChem (CID 162654712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).