methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate

C17H28O4 — CID 23253321

IUPACmethyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
SMILESCCC1=CCC[C@@]2(O1)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)C[C@@H]2C
InChIInChI=1S/C17H28O4/c1-6-14-8-7-9-17(20-14)12(3)10-11(2)15(21-17)13(4)16(18)19-5/h8,11-13,15H,6-7,9-10H2,1-5H3/t11-,12-,13+,15-,17+/m0/s1
InChIKeyPTYYAVXDFNLXMP-UOZBHZCFSA-N
MW296.41 g/mol
LogP3.66
Rot. Bonds3

About methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate

methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate (PubChem CID 23253321) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
PubChem CID23253321
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Namemethyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
SMILESCCC1=CCC[C@@]2(O1)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)C[C@@H]2C
InChIInChI=1S/C17H28O4/c1-6-14-8-7-9-17(20-14)12(3)10-11(2)15(21-17)13(4)16(18)19-5/h8,11-13,15H,6-7,9-10H2,1-5H3/t11-,12-,13+,15-,17+/m0/s1
InChIKeyPTYYAVXDFNLXMP-UOZBHZCFSA-N
XLogP3.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate (CID 23253321) is methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate is CCC1=CCC[C@@]2(O1)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)C[C@@H]2C.
What is the InChIKey of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The InChIKey is PTYYAVXDFNLXMP-UOZBHZCFSA-N. The full InChI is InChI=1S/C17H28O4/c1-6-14-8-7-9-17(20-14)12(3)10-11(2)15(21-17)13(4)16(18)19-5/h8,11-13,15H,6-7,9-10H2,1-5H3/t11-,12-,13+,15-,17+/m0/s1.
What are the key properties of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate has a molecular weight of 296.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-9,11-dimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate is sourced from PubChem (CID 23253321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).