(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane

C22H30O2 — CID 101017720

IUPAC(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane
SMILESC=C(c1ccccc1)[C@H]1OC(C)(C)O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]12C
InChIInChI=1S/C22H30O2/c1-14(15-10-8-7-9-11-15)19-22(6)17-12-16(20(17,2)3)13-18(22)23-21(4,5)24-19/h7-11,16-19H,1,12-13H2,2-6H3/t16-,17-,18+,19+,22-/m0/s1
InChIKeyFFDLCJOEVOCHCW-JUMAPTCESA-N
MW326.48 g/mol
LogP5.29
Rot. Bonds2

About (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane

(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane (PubChem CID 101017720) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane.

Molecular Properties

Compound Name(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane
PubChem CID101017720
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane
SMILESC=C(c1ccccc1)[C@H]1OC(C)(C)O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]12C
InChIInChI=1S/C22H30O2/c1-14(15-10-8-7-9-11-15)19-22(6)17-12-16(20(17,2)3)13-18(22)23-21(4,5)24-19/h7-11,16-19H,1,12-13H2,2-6H3/t16-,17-,18+,19+,22-/m0/s1
InChIKeyFFDLCJOEVOCHCW-JUMAPTCESA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane with MolForge

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Related Compounds

(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane
CID 101240775
trimethyl-[(1R,2S)-2-(1-phenylethenyl)cyclopropyl]silane
CID 99771502
1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 177491219
(4S,5R)-5-methyl-3-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole
CID 10497433
6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 15934393
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
(2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl) benzenecarboperoxoate
CID 91997093
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
(4R,5R)-3-ethyl-5-phenyl-4-[(1R,2R,4S,6S,8R)-2,9,9-trimethyl-3,5-dioxatricyclo[6.1.1.02,6]decan-4-yl]-4,5-dihydro-1,2-oxazole
CID 10760682
(S)-phenyl-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 71773542
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane
CID 10236457

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane?
The IUPAC name of (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane (CID 101017720) is (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane.
What is the SMILES notation for (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane?
The canonical SMILES for (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane is C=C(c1ccccc1)[C@H]1OC(C)(C)O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]12C.
What is the InChIKey of (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane?
The InChIKey is FFDLCJOEVOCHCW-JUMAPTCESA-N. The full InChI is InChI=1S/C22H30O2/c1-14(15-10-8-7-9-11-15)19-22(6)17-12-16(20(17,2)3)13-18(22)23-21(4,5)24-19/h7-11,16-19H,1,12-13H2,2-6H3/t16-,17-,18+,19+,22-/m0/s1.
What are the key properties of (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane?
(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane has a molecular weight of 326.48 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane is sourced from PubChem (CID 101017720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).