methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate

C17H26O5 — CID 23253267

IUPACmethyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
SMILESCCC1=C(C)CC[C@]2(O1)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)CC2=O
InChIInChI=1S/C17H26O5/c1-6-13-10(2)7-8-17(21-13)14(18)9-11(3)15(22-17)12(4)16(19)20-5/h11-12,15H,6-9H2,1-5H3/t11-,12+,15-,17-/m0/s1
InChIKeyBHASPGGFGMQICY-RBNVPPIJSA-N
MW310.39 g/mol
LogP2.98
Rot. Bonds3

About methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate

methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate (PubChem CID 23253267) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
PubChem CID23253267
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Namemethyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
SMILESCCC1=C(C)CC[C@]2(O1)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)CC2=O
InChIInChI=1S/C17H26O5/c1-6-13-10(2)7-8-17(21-13)14(18)9-11(3)15(22-17)12(4)16(19)20-5/h11-12,15H,6-9H2,1-5H3/t11-,12+,15-,17-/m0/s1
InChIKeyBHASPGGFGMQICY-RBNVPPIJSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate (CID 23253267) is methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate is CCC1=C(C)CC[C@]2(O1)O[C@H]([C@@H](C)C(=O)OC)[C@@H](C)CC2=O.
What is the InChIKey of methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The InChIKey is BHASPGGFGMQICY-RBNVPPIJSA-N. The full InChI is InChI=1S/C17H26O5/c1-6-13-10(2)7-8-17(21-13)14(18)9-11(3)15(22-17)12(4)16(19)20-5/h11-12,15H,6-9H2,1-5H3/t11-,12+,15-,17-/m0/s1.
What are the key properties of methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate has a molecular weight of 310.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(6R,8S,9S)-2-ethyl-3,9-dimethyl-11-oxo-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate is sourced from PubChem (CID 23253267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).