(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene

C21H34O2 — CID 54584323

IUPAC(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
SMILESCOC(C)(C)/C1=C/C=C(\C)CC[C@H]2O[C@@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C21H34O2/c1-16-8-7-15-21(5)19(23-21)14-11-17(2)10-13-18(12-9-16)20(3,4)22-6/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m1/s1
InChIKeyIVESFYBFQSGMDH-YMYVTDHFSA-N
MW318.50 g/mol
LogP5.74
Rot. Bonds2

About (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene

(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene (PubChem CID 54584323) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene.

Molecular Properties

Compound Name(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
PubChem CID54584323
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
SMILESCOC(C)(C)/C1=C/C=C(\C)CC[C@H]2O[C@@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C21H34O2/c1-16-8-7-15-21(5)19(23-21)14-11-17(2)10-13-18(12-9-16)20(3,4)22-6/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m1/s1
InChIKeyIVESFYBFQSGMDH-YMYVTDHFSA-N
XLogP5.74
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene with MolForge

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Related Compounds

(2S,7S,8S)-sarcophytoxide
CID 6440443
(1R,2E,6S,8S,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 13245417
5,6-Epoxy-5,6-dihydrolycopene
CID 131751673
2,2-Dimethyl-3-(3,7,12,20-tetramethyl-16-vinyl-henicosa-3,7,11,15,19-pentaenyl)-oxirane
CID 44368036
Isosarcophytoxide
CID 6475698
(1S,2E,6S,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-triene
CID 44575431
2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4-methyl-3-pentenyl)-2-oxiranyl]-(3E,7E,11E)-3,7,11-tetradecatrienyl]oxirane
CID 44274513
2,2-dimethyl-3-[(7E,11E,15E)-3,7,12-trimethyloctadeca-3,7,11,15,17-pentaenyl]oxirane
CID 44368021
3-[(7E,11E,15E)-16-ethenyl-3,7,12,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
CID 44368070
2,2-Dimethyl-3-(3,7,12-trimethyl-octadeca-3,7,11,15,17-pentaenyl)-oxirane
CID 10665993
(1S,4E,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene
CID 11173749
(-)-(2R,7R,8R)-Sarcophytoxide
CID 20839470

Frequently Asked Questions

What is the IUPAC name of (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene?
The IUPAC name of (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene (CID 54584323) is (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene.
What is the SMILES notation for (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene?
The canonical SMILES for (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene is COC(C)(C)/C1=C/C=C(\C)CC[C@H]2O[C@@]2(C)CC/C=C(\C)CC1.
What is the InChIKey of (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene?
The InChIKey is IVESFYBFQSGMDH-YMYVTDHFSA-N. The full InChI is InChI=1S/C21H34O2/c1-16-8-7-15-21(5)19(23-21)14-11-17(2)10-13-18(12-9-16)20(3,4)22-6/h8,10,13,19H,7,9,11-12,14-15H2,1-6H3/b16-8+,17-10+,18-13+/t19-,21+/m1/s1.
What are the key properties of (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene?
(1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene has a molecular weight of 318.50 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4E,6E,10E,14S)-7-(2-methoxypropan-2-yl)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene is sourced from PubChem (CID 54584323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).