(1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one

C20H26O4Se — CID 10070072

IUPAC(1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one
SMILESCOCOC1CC[C@]23CC1C[C@@H]2CCC([Se](=O)c1ccccc1)C3=O
InChIInChI=1S/C20H26O4Se/c1-23-13-24-17-9-10-20-12-14(17)11-15(20)7-8-18(19(20)21)25(22)16-5-3-2-4-6-16/h2-6,14-15,17-18H,7-13H2,1H3/t14?,15-,17?,18?,20-,25?/m0/s1
InChIKeyAGYZSNKCVNROBC-MSILNHOPSA-N
MW409.38 g/mol
LogP2.84
Rot. Bonds5

About (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one

(1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one (PubChem CID 10070072) has the molecular formula C20H26O4Se and a molecular weight of 409.38 g/mol. Its IUPAC name is (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one.

Molecular Properties

Compound Name(1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one
PubChem CID10070072
Molecular FormulaC20H26O4Se
Molecular Weight409.38 g/mol
Exact Mass410.10
IUPAC Name(1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one
SMILESCOCOC1CC[C@]23CC1C[C@@H]2CCC([Se](=O)c1ccccc1)C3=O
InChIInChI=1S/C20H26O4Se/c1-23-13-24-17-9-10-20-12-14(17)11-15(20)7-8-18(19(20)21)25(22)16-5-3-2-4-6-16/h2-6,14-15,17-18H,7-13H2,1H3/t14?,15-,17?,18?,20-,25?/m0/s1
InChIKeyAGYZSNKCVNROBC-MSILNHOPSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S,8S,9S)-9-(methoxymethoxy)tricyclo[6.3.1.01,6]dodecan-2-one
CID 10911602
(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
(2R,4R,7R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 158481217
(2R,4R,6R,7R,9R,14R)-4-benzyl-9-methoxy-6-(methoxymethoxy)-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-3-one
CID 89245538
[4,5-bis(methoxymethoxy)-6-oxocyclodecyl] benzoate
CID 22319894
(3aS,7aS)-7a-methyl-3-phenoxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 15806469
2-[(2R)-2-(methoxymethoxy)cyclopropyl]ethenylsulfonylbenzene
CID 134861174
(3aS,4S,6aR)-4-(methoxymethoxy)-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 102217240
3-(methoxymethoxy)-1,4-diphenylazetidin-2-one
CID 500118
(1S,5R,7R)-7-(methoxymethoxy)bicyclo[3.2.1]octan-2-one
CID 131862266
(2S,4R,4aR,5S,6R,8aR)-4-(methoxymethoxy)-5,8a-dimethyl-2-(3-oxobutyl)-6-phenylmethoxy-5-(2-phenylmethoxyethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 53381286
(1R,3R,4S,7S,10R)-1-benzyl-3-(2-methoxyethoxymethoxy)-10-methyl-1-azoniatricyclo[5.2.1.04,10]decane bromide
CID 53343951

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one?
The IUPAC name of (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one (CID 10070072) is (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one.
What is the SMILES notation for (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one?
The canonical SMILES for (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one is COCOC1CC[C@]23CC1C[C@@H]2CCC([Se](=O)c1ccccc1)C3=O.
What is the InChIKey of (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one?
The InChIKey is AGYZSNKCVNROBC-MSILNHOPSA-N. The full InChI is InChI=1S/C20H26O4Se/c1-23-13-24-17-9-10-20-12-14(17)11-15(20)7-8-18(19(20)21)25(22)16-5-3-2-4-6-16/h2-6,14-15,17-18H,7-13H2,1H3/t14?,15-,17?,18?,20-,25?/m0/s1.
What are the key properties of (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one?
(1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one has a molecular weight of 409.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-9-(methoxymethoxy)-3-phenylseleninyltricyclo[6.3.1.01,6]dodecan-2-one is sourced from PubChem (CID 10070072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).