1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone

C11H18O2 — CID 59138401

IUPAC1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone
SMILESC=C1O[C@H](C(C)=O)[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C11H18O2/c1-6-7(2)10(5)13-11(8(6)3)9(4)12/h6-8,11H,5H2,1-4H3/t6-,7-,8+,11+/m1/s1
InChIKeyJTFZRDJBQUYPSN-LEQIOUOKSA-N
MW182.26 g/mol
LogP2.40
Rot. Bonds1

About 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone

1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone (PubChem CID 59138401) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone
PubChem CID59138401
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone
SMILESC=C1O[C@H](C(C)=O)[C@@H](C)[C@H](C)[C@H]1C
InChIInChI=1S/C11H18O2/c1-6-7(2)10(5)13-11(8(6)3)9(4)12/h6-8,11H,5H2,1-4H3/t6-,7-,8+,11+/m1/s1
InChIKeyJTFZRDJBQUYPSN-LEQIOUOKSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone (CID 59138401) is 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone is C=C1O[C@H](C(C)=O)[C@@H](C)[C@H](C)[C@H]1C.
What is the InChIKey of 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone?
The InChIKey is JTFZRDJBQUYPSN-LEQIOUOKSA-N. The full InChI is InChI=1S/C11H18O2/c1-6-7(2)10(5)13-11(8(6)3)9(4)12/h6-8,11H,5H2,1-4H3/t6-,7-,8+,11+/m1/s1.
What are the key properties of 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone?
1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone has a molecular weight of 182.26 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4S,5R)-3,4,5-trimethyl-6-methylideneoxan-2-yl]ethanone is sourced from PubChem (CID 59138401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).