(8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one

C16H26O4 — CID 91310885

IUPAC(8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one
SMILESCOCO[C@H]1[C@H](C)CCC(=O)CC=CCC=C[C@@H]1OC
InChIInChI=1S/C16H26O4/c1-13-10-11-14(17)8-6-4-5-7-9-15(19-3)16(13)20-12-18-2/h4,6-7,9,13,15-16H,5,8,10-12H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyUQLSGHGGPXEMPO-KBMXLJTQSA-N
MW282.38 g/mol
LogP2.88
Rot. Bonds4

About (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one

(8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one (PubChem CID 91310885) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one.

Molecular Properties

Compound Name(8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one
PubChem CID91310885
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one
SMILESCOCO[C@H]1[C@H](C)CCC(=O)CC=CCC=C[C@@H]1OC
InChIInChI=1S/C16H26O4/c1-13-10-11-14(17)8-6-4-5-7-9-15(19-3)16(13)20-12-18-2/h4,6-7,9,13,15-16H,5,8,10-12H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyUQLSGHGGPXEMPO-KBMXLJTQSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one?
The IUPAC name of (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one (CID 91310885) is (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one.
What is the SMILES notation for (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one?
The canonical SMILES for (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one is COCO[C@H]1[C@H](C)CCC(=O)CC=CCC=C[C@@H]1OC.
What is the InChIKey of (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one?
The InChIKey is UQLSGHGGPXEMPO-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H26O4/c1-13-10-11-14(17)8-6-4-5-7-9-15(19-3)16(13)20-12-18-2/h4,6-7,9,13,15-16H,5,8,10-12H2,1-3H3/t13-,15+,16+/m1/s1.
What are the key properties of (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one?
(8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one has a molecular weight of 282.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R)-8-methoxy-9-(methoxymethoxy)-10-methylcyclododeca-3,6-dien-1-one is sourced from PubChem (CID 91310885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).