(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one

C14H20O3 — CID 10728519

IUPAC(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
SMILESCO/C=C1/C(=O)[C@H]2CCCCC[C@@H]3OC[C@@H]1[C@H]32
InChIInChI=1S/C14H20O3/c1-16-7-11-10-8-17-12-6-4-2-3-5-9(13(10)12)14(11)15/h7,9-10,12-13H,2-6,8H2,1H3/b11-7+/t9-,10-,12-,13+/m0/s1
InChIKeyHISYDICCJIUPDG-VRYZYWSESA-N
MW236.31 g/mol
LogP2.31
Rot. Bonds1

About (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one

(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one (PubChem CID 10728519) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one.

Molecular Properties

Compound Name(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
PubChem CID10728519
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
SMILESCO/C=C1/C(=O)[C@H]2CCCCC[C@@H]3OC[C@@H]1[C@H]32
InChIInChI=1S/C14H20O3/c1-16-7-11-10-8-17-12-6-4-2-3-5-9(13(10)12)14(11)15/h7,9-10,12-13H,2-6,8H2,1H3/b11-7+/t9-,10-,12-,13+/m0/s1
InChIKeyHISYDICCJIUPDG-VRYZYWSESA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4R,7R,10S,13S,16S)-4,12,12-trimethyl-8-methylidene-11-oxatetracyclo[8.5.1.03,7.013,16]hexadecan-15-one
CID 15812712
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10607503
(3aR,4E,6R,6aS)-4-(methoxymethylidene)-6-propyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10632258
(3S,3aR,6E,6aR)-6-(methoxymethylidene)-3-methyl-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 10726106
1-[(3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-yl]ethanone
CID 15253226
(5E)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one
CID 101111054
(3aR,4R,6aR)-4-(3-methylbut-1-en-2-yl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-5-one
CID 101733377
(3aR,4E,6S,6aS)-4-(methoxymethylidene)-6-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]furan-5-one
CID 177599659

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one?
The IUPAC name of (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one (CID 10728519) is (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one.
What is the SMILES notation for (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one?
The canonical SMILES for (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one is CO/C=C1/C(=O)[C@H]2CCCCC[C@@H]3OC[C@@H]1[C@H]32.
What is the InChIKey of (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one?
The InChIKey is HISYDICCJIUPDG-VRYZYWSESA-N. The full InChI is InChI=1S/C14H20O3/c1-16-7-11-10-8-17-12-6-4-2-3-5-9(13(10)12)14(11)15/h7,9-10,12-13H,2-6,8H2,1H3/b11-7+/t9-,10-,12-,13+/m0/s1.
What are the key properties of (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one?
(1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5E,7S,13S)-5-(methoxymethylidene)-2-oxatricyclo[5.5.1.04,13]tridecan-6-one is sourced from PubChem (CID 10728519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).