(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one

C14H20O3 — CID 11149069

IUPAC(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCOCOC[C@H]1[C@H]2[C@@H](C(=O)[C@H]1C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H20O3/c1-8-11(6-17-7-16-2)12-9-3-4-10(5-9)13(12)14(8)15/h3-4,8-13H,5-7H2,1-2H3/t8-,9+,10-,11+,12-,13-/m0/s1
InChIKeyXXHOZJURBYBVKI-FQIARQCESA-N
MW236.31 g/mol
LogP1.88
Rot. Bonds4

About (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11149069) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11149069
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCOCOC[C@H]1[C@H]2[C@@H](C(=O)[C@H]1C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C14H20O3/c1-8-11(6-17-7-16-2)12-9-3-4-10(5-9)13(12)14(8)15/h3-4,8-13H,5-7H2,1-2H3/t8-,9+,10-,11+,12-,13-/m0/s1
InChIKeyXXHOZJURBYBVKI-FQIARQCESA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507
(1R,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 92962461
(3S,4S)-3,4-bis(ethoxymethyl)tricyclo[4.2.1.02,5]non-7-ene
CID 71024240
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
5-butyl-4-pentyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 142663931
9,10-bis(methoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 59748363
(1R,5R,7S)-5-methyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 130891457
(1S,2S,4R,5S,6R,7R)-5-propan-2-yl-4-trimethylsilyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11414353
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11149069) is (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is COCOC[C@H]1[C@H]2[C@@H](C(=O)[C@H]1C)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is XXHOZJURBYBVKI-FQIARQCESA-N. The full InChI is InChI=1S/C14H20O3/c1-8-11(6-17-7-16-2)12-9-3-4-10(5-9)13(12)14(8)15/h3-4,8-13H,5-7H2,1-2H3/t8-,9+,10-,11+,12-,13-/m0/s1.
What are the key properties of (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 236.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,6S,7S)-5-(methoxymethoxymethyl)-4-methyltricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11149069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).