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

C18H30O4 — CID 23253295

IUPACmethyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-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)C[C@@H]2C
InChIInChI=1S/C18H30O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12-14,16H,7-10H2,1-6H3/t12-,13-,14+,16-,18+/m0/s1
InChIKeyNELAJGJKXFKRIX-RUKPJNHUSA-N
MW310.43 g/mol
LogP4.05
Rot. Bonds3

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

methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate (PubChem CID 23253295) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate
PubChem CID23253295
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Namemethyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-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)C[C@@H]2C
InChIInChI=1S/C18H30O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12-14,16H,7-10H2,1-6H3/t12-,13-,14+,16-,18+/m0/s1
InChIKeyNELAJGJKXFKRIX-RUKPJNHUSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate (CID 23253295) is methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-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-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-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)C[C@@H]2C.
What is the InChIKey of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
The InChIKey is NELAJGJKXFKRIX-RUKPJNHUSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-15-11(2)8-9-18(21-15)13(4)10-12(3)16(22-18)14(5)17(19)20-6/h12-14,16H,7-10H2,1-6H3/t12-,13-,14+,16-,18+/m0/s1.
What are the key properties of methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate?
methyl (2R)-2-[(6S,8S,9S,11S)-2-ethyl-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate has a molecular weight of 310.43 g/mol, XLogP of 4.05, 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-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-en-8-yl]propanoate is sourced from PubChem (CID 23253295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).