1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone

C21H32O4 — CID 11268079

IUPAC1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone
SMILESCOCO[C@]1(C)C[C@@H]2O[C@H]1CC/C(C)=C/CC/C(C)=C/C=C\2C(C)=O
InChIInChI=1S/C21H32O4/c1-15-7-6-8-16(2)10-12-20-21(4,24-14-23-5)13-19(25-20)18(11-9-15)17(3)22/h8-9,11,19-20H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11-/t19-,20-,21+/m0/s1
InChIKeyBQSKSHLMLRJNSP-MBICFEPDSA-N
MW348.48 g/mol
LogP4.51
Rot. Bonds4

About 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone

1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone (PubChem CID 11268079) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone
PubChem CID11268079
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone
SMILESCOCO[C@]1(C)C[C@@H]2O[C@H]1CC/C(C)=C/CC/C(C)=C/C=C\2C(C)=O
InChIInChI=1S/C21H32O4/c1-15-7-6-8-16(2)10-12-20-21(4,24-14-23-5)13-19(25-20)18(11-9-15)17(3)22/h8-9,11,19-20H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11-/t19-,20-,21+/m0/s1
InChIKeyBQSKSHLMLRJNSP-MBICFEPDSA-N
XLogP4.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone with MolForge

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Related Compounds

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[(1S,2R,4R,5E,7E,11R,12S)-5-acetyl-2,12-bis(methoxymethoxy)-2,8,12-trimethyl-15-oxabicyclo[9.3.1]pentadeca-5,7-dien-4-yl] acetate
CID 16125724
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CID 89313910
(1R,3Z)-8-[(1E)-3-methoxy-5-methylhexa-1,5-dienyl]-16-methyl-14-methylidene-6,9,22-trioxatricyclo[16.3.1.17,10]tricosa-3,20-diene-5,12-dione
CID 143024841
[(2E,6E,10R)-10-hydroxy-3,7-dimethyl-8-oxo-10-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbut-2-enyl)-1,3-dioxolan-4-yl]deca-2,6-dienyl] 2,2-dimethylpropanoate
CID 11081318
(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde
CID 11771984
ethyl (3aS,6E,8Z,12Z,15aS)-2,2,6,15a-tetramethyl-9-propan-2-yl-4,5,10,11,14,15-hexahydro-3aH-cyclotetradeca[d][1,3]dioxole-12-carboxylate
CID 177443236
(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-triene-2-carbaldehyde
CID 177475194
1-[(1S,2Z,4Z,8Z,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone
CID 177634028

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone?
The IUPAC name of 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone (CID 11268079) is 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone is COCO[C@]1(C)C[C@@H]2O[C@H]1CC/C(C)=C/CC/C(C)=C/C=C\2C(C)=O.
What is the InChIKey of 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone?
The InChIKey is BQSKSHLMLRJNSP-MBICFEPDSA-N. The full InChI is InChI=1S/C21H32O4/c1-15-7-6-8-16(2)10-12-20-21(4,24-14-23-5)13-19(25-20)18(11-9-15)17(3)22/h8-9,11,19-20H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11-/t19-,20-,21+/m0/s1.
What are the key properties of 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone?
1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone has a molecular weight of 348.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2E,4E,8E,12S,13R)-13-(methoxymethoxy)-5,9,13-trimethyl-15-oxabicyclo[10.2.1]pentadeca-2,4,8-trien-2-yl]ethanone is sourced from PubChem (CID 11268079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).