(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one

C24H40O5 — CID 11069572

IUPAC(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one
SMILESCOCOC1CC[C@]23C[C@H]1C[C@@H]2CC(=O)C[C@]3(C)CCCCOC1CCCCO1
InChIInChI=1S/C24H40O5/c1-23(9-4-6-12-28-22-7-3-5-11-27-22)16-20(25)14-19-13-18-15-24(19,23)10-8-21(18)29-17-26-2/h18-19,21-22H,3-17H2,1-2H3/t18-,19-,21?,22?,23+,24+/m1/s1
InChIKeyOJBIWEPCONJJOU-LLTRDYRJSA-N
MW408.58 g/mol
LogP4.86
Rot. Bonds9

About (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one

(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one (PubChem CID 11069572) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one.

Molecular Properties

Compound Name(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one
PubChem CID11069572
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one
SMILESCOCOC1CC[C@]23C[C@H]1C[C@@H]2CC(=O)C[C@]3(C)CCCCOC1CCCCO1
InChIInChI=1S/C24H40O5/c1-23(9-4-6-12-28-22-7-3-5-11-27-22)16-20(25)14-19-13-18-15-24(19,23)10-8-21(18)29-17-26-2/h18-19,21-22H,3-17H2,1-2H3/t18-,19-,21?,22?,23+,24+/m1/s1
InChIKeyOJBIWEPCONJJOU-LLTRDYRJSA-N
XLogP4.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one with MolForge

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Related Compounds

3,3-dimethyl-1-[3-[(2R)-oxan-2-yl]oxypropyl]pyrrolidine-2,5-dione
CID 100761405
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
2-[3-(2-methoxyethoxy)propoxy]oxane
CID 158704924
(1S,2S,5R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-one
CID 14352708
tert-butyl 4-[6-(oxan-2-yloxy)hexyl]-1,1-dioxothiane-4-carboxylate
CID 142526772
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
Methylbis{6-[(oxan-2-yl)oxy]hexyl}silane
CID 78062562
2-octacosoxyoxane
CID 11214102
1-[3-(oxan-2-yloxy)propyl]cyclopropane-1-sulfinic acid
CID 71108385
(1S)-3-methyl-1-[4-[(2R)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol
CID 94037610
(3S,3aR,4S,6aS)-3,4-dimethyl-4-[3-(oxan-2-yloxy)propyl]-3a,6a-dihydro-3H-cyclopenta[b]furan-2-one
CID 135011213
1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one?
The IUPAC name of (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one (CID 11069572) is (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one.
What is the SMILES notation for (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one?
The canonical SMILES for (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one is COCOC1CC[C@]23C[C@H]1C[C@@H]2CC(=O)C[C@]3(C)CCCCOC1CCCCO1.
What is the InChIKey of (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one?
The InChIKey is OJBIWEPCONJJOU-LLTRDYRJSA-N. The full InChI is InChI=1S/C24H40O5/c1-23(9-4-6-12-28-22-7-3-5-11-27-22)16-20(25)14-19-13-18-15-24(19,23)10-8-21(18)29-17-26-2/h18-19,21-22H,3-17H2,1-2H3/t18-,19-,21?,22?,23+,24+/m1/s1.
What are the key properties of (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one?
(1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one has a molecular weight of 408.58 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8R)-9-(methoxymethoxy)-2-methyl-2-[4-(oxan-2-yloxy)butyl]tricyclo[6.3.1.01,6]dodecan-4-one is sourced from PubChem (CID 11069572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).