ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate

C20H32O4 — CID 102028538

IUPACethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate
SMILESCCOC(=O)[C@]1(C)OC2(CCCC2)O[C@H]1/C=C\C(C)=C\[C@@H](C)CC
InChIInChI=1S/C20H32O4/c1-6-15(3)14-16(4)10-11-17-19(5,18(21)22-7-2)24-20(23-17)12-8-9-13-20/h10-11,14-15,17H,6-9,12-13H2,1-5H3/b11-10-,16-14+/t15-,17-,19+/m0/s1
InChIKeyJASCOVUZFTTYKU-IQQBUSDISA-N
MW336.47 g/mol
LogP4.54
Rot. Bonds6

About ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate

ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate (PubChem CID 102028538) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate
PubChem CID102028538
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Nameethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate
SMILESCCOC(=O)[C@]1(C)OC2(CCCC2)O[C@H]1/C=C\C(C)=C\[C@@H](C)CC
InChIInChI=1S/C20H32O4/c1-6-15(3)14-16(4)10-11-17-19(5,18(21)22-7-2)24-20(23-17)12-8-9-13-20/h10-11,14-15,17H,6-9,12-13H2,1-5H3/b11-10-,16-14+/t15-,17-,19+/m0/s1
InChIKeyJASCOVUZFTTYKU-IQQBUSDISA-N
XLogP4.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate (CID 102028538) is ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate is CCOC(=O)[C@]1(C)OC2(CCCC2)O[C@H]1/C=C\C(C)=C\[C@@H](C)CC.
What is the InChIKey of ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
The InChIKey is JASCOVUZFTTYKU-IQQBUSDISA-N. The full InChI is InChI=1S/C20H32O4/c1-6-15(3)14-16(4)10-11-17-19(5,18(21)22-7-2)24-20(23-17)12-8-9-13-20/h10-11,14-15,17H,6-9,12-13H2,1-5H3/b11-10-,16-14+/t15-,17-,19+/m0/s1.
What are the key properties of ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate?
ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate has a molecular weight of 336.47 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-[(1Z,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-3-methyl-1,4-dioxaspiro[4.4]nonane-3-carboxylate is sourced from PubChem (CID 102028538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).