methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate

C21H30O4 — CID 51050983

IUPACmethyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
SMILESC#C[C@@H]1O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2
InChIInChI=1S/C21H30O4/c1-6-18-16(3)11-13-21(24-18)14-12-17(4)19(25-21)9-7-15(2)8-10-20(22)23-5/h1,7-8,10,16-19H,9,11-14H2,2-5H3/b10-8+,15-7+/t16-,17-,18-,19+,21-/m0/s1
InChIKeyAORIQXXNLIKUDR-GKJGZMEUSA-N
MW346.47 g/mol
LogP4.01
Rot. Bonds4

About methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate

methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate (PubChem CID 51050983) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
PubChem CID51050983
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Namemethyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
SMILESC#C[C@@H]1O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2
InChIInChI=1S/C21H30O4/c1-6-18-16(3)11-13-21(24-18)14-12-17(4)19(25-21)9-7-15(2)8-10-20(22)23-5/h1,7-8,10,16-19H,9,11-14H2,2-5H3/b10-8+,15-7+/t16-,17-,18-,19+,21-/m0/s1
InChIKeyAORIQXXNLIKUDR-GKJGZMEUSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate (CID 51050983) is methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate is C#C[C@@H]1O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](C/C=C(C)/C=C/C(=O)OC)O2.
What is the InChIKey of methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
The InChIKey is AORIQXXNLIKUDR-GKJGZMEUSA-N. The full InChI is InChI=1S/C21H30O4/c1-6-18-16(3)11-13-21(24-18)14-12-17(4)19(25-21)9-7-15(2)8-10-20(22)23-5/h1,7-8,10,16-19H,9,11-14H2,2-5H3/b10-8+,15-7+/t16-,17-,18-,19+,21-/m0/s1.
What are the key properties of methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate?
methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate has a molecular weight of 346.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-6-[(2R,3S,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 51050983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).