(1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one

C16H28O4 — CID 46919833

IUPAC(1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one
SMILESCO[C@]12CCC[C@H](CCCCCCCOC(=O)C1C)O2
InChIInChI=1S/C16H28O4/c1-13-15(17)19-12-7-5-3-4-6-9-14-10-8-11-16(13,18-2)20-14/h13-14H,3-12H2,1-2H3/t13?,14-,16-/m0/s1
InChIKeyUAVREYULILMCDT-DSUHRAPHSA-N
MW284.40 g/mol
LogP3.43
Rot. Bonds1

About (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one

(1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one (PubChem CID 46919833) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one.

Molecular Properties

Compound Name(1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one
PubChem CID46919833
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one
SMILESCO[C@]12CCC[C@H](CCCCCCCOC(=O)C1C)O2
InChIInChI=1S/C16H28O4/c1-13-15(17)19-12-7-5-3-4-6-9-14-10-8-11-16(13,18-2)20-14/h13-14H,3-12H2,1-2H3/t13?,14-,16-/m0/s1
InChIKeyUAVREYULILMCDT-DSUHRAPHSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one?
The IUPAC name of (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one (CID 46919833) is (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one.
What is the SMILES notation for (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one?
The canonical SMILES for (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one is CO[C@]12CCC[C@H](CCCCCCCOC(=O)C1C)O2.
What is the InChIKey of (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one?
The InChIKey is UAVREYULILMCDT-DSUHRAPHSA-N. The full InChI is InChI=1S/C16H28O4/c1-13-15(17)19-12-7-5-3-4-6-9-14-10-8-11-16(13,18-2)20-14/h13-14H,3-12H2,1-2H3/t13?,14-,16-/m0/s1.
What are the key properties of (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one?
(1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one has a molecular weight of 284.40 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-1-methoxy-2-methyl-4,16-dioxabicyclo[10.3.1]hexadecan-3-one is sourced from PubChem (CID 46919833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).