(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-dienal

C20H28O3 — CID 51050984

IUPAC(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-dienal
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)O2
InChIInChI=1S/C20H28O3/c1-5-18-16(3)10-12-20(22-18)13-11-17(4)19(23-20)9-8-15(2)7-6-14-21/h1,6-8,14,16-19H,9-13H2,2-4H3/b7-6+,15-8+/t16-,17-,18-,19+,20-/m0/s1
InChIKeyGRTLNEHHEGBORZ-HFFGHHAVSA-N
MW316.44 g/mol
LogP4.04
Rot. Bonds4

About (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-dienal

(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-dienal (PubChem CID 51050984) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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-dienal.

Molecular Properties

Compound Name(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-dienal
PubChem CID51050984
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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-dienal
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)O2
InChIInChI=1S/C20H28O3/c1-5-18-16(3)10-12-20(22-18)13-11-17(4)19(23-20)9-8-15(2)7-6-14-21/h1,6-8,14,16-19H,9-13H2,2-4H3/b7-6+,15-8+/t16-,17-,18-,19+,20-/m0/s1
InChIKeyGRTLNEHHEGBORZ-HFFGHHAVSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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-dienal with MolForge

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Related Compounds

(2E,4E)-6-[(2S,3R,6S,8R)-3-butyl-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal
CID 134836196
methyl (2E,4E)-6-[(2S,3R,6S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienoate
CID 11393859
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
(2E,4E)-6-[(2R,3S,8R,9S)-2-ethynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methylhexa-2,4-dienal
CID 101779039
(2E,4E)-6-[(2R,3S,6S,8R,10R)-10-butyl-10-[tert-butyl(dimethyl)silyl]oxy-8-ethynyl-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-4-methylhexa-2,4-dienal
CID 102263056

Frequently Asked Questions

What is the IUPAC name of (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-dienal?
The IUPAC name of (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-dienal (CID 51050984) is (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-dienal.
What is the SMILES notation for (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-dienal?
The canonical SMILES for (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-dienal 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)O2.
What is the InChIKey of (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-dienal?
The InChIKey is GRTLNEHHEGBORZ-HFFGHHAVSA-N. The full InChI is InChI=1S/C20H28O3/c1-5-18-16(3)10-12-20(22-18)13-11-17(4)19(23-20)9-8-15(2)7-6-14-21/h1,6-8,14,16-19H,9-13H2,2-4H3/b7-6+,15-8+/t16-,17-,18-,19+,20-/m0/s1.
What are the key properties of (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-dienal?
(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-dienal has a molecular weight of 316.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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-dienal is sourced from PubChem (CID 51050984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).