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

C22H30O2 — CID 101240775

IUPAC(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane
SMILESCC1(C)O[C@@H](/C=C/c2ccccc2)[C@@]2(C)[C@H](C[C@H]3C[C@@H]2C3(C)C)O1
InChIInChI=1S/C22H30O2/c1-20(2)16-13-17(20)22(5)18(12-11-15-9-7-6-8-10-15)23-21(3,4)24-19(22)14-16/h6-12,16-19H,13-14H2,1-5H3/b12-11+/t16-,17-,18+,19+,22+/m1/s1
InChIKeyQOIAKCYOVSFVRR-NHFDZXTJSA-N
MW326.48 g/mol
LogP5.29
Rot. Bonds2

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

(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane (PubChem CID 101240775) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane.

Molecular Properties

Compound Name(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane
PubChem CID101240775
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane
SMILESCC1(C)O[C@@H](/C=C/c2ccccc2)[C@@]2(C)[C@H](C[C@H]3C[C@@H]2C3(C)C)O1
InChIInChI=1S/C22H30O2/c1-20(2)16-13-17(20)22(5)18(12-11-15-9-7-6-8-10-15)23-21(3,4)24-19(22)14-16/h6-12,16-19H,13-14H2,1-5H3/b12-11+/t16-,17-,18+,19+,22+/m1/s1
InChIKeyQOIAKCYOVSFVRR-NHFDZXTJSA-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 (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane with MolForge

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Related Compounds

(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
(4R,5S,6R)-2,2,4,5-tetramethyl-6-[(E)-2-phenylethenyl]-1,3-dioxane
CID 11673198
5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
2-[(4S,6R)-2,2-dimethyl-6-(2-phenylethenyl)-1,3-dioxan-4-yl]acetic acid
CID 54530252
(1S,4S)-1-methyl-4-[(E)-2-phenylethenyl]-3-oxabicyclo[3.1.0]hexane
CID 102095400
3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
CID 2946381
(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-[(Z)-2-phenylethenyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101250818
(3aS,7aR)-7a-methyl-1-[(E)-2-phenylethenyl]-5-propan-2-ylidene-1,3,3a,4-tetrahydro-2-benzofuran
CID 15385837
1,7-dimethyl-7-(2-phenylethenyl)bicyclo[2.2.1]heptane
CID 161422444
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
2-[(E)-2-phenylethenyl]cyclopropan-1-amine
CID 122640920
5,5-difluoro-4-hydroxy-6-[(E)-2-phenylethenyl]oxan-2-one
CID 56840412

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane?
The IUPAC name of (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) is (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane.
What is the SMILES notation for (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane?
The canonical SMILES for (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane is CC1(C)O[C@@H](/C=C/c2ccccc2)[C@@]2(C)[C@H](C[C@H]3C[C@@H]2C3(C)C)O1.
What is the InChIKey of (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane?
The InChIKey is QOIAKCYOVSFVRR-NHFDZXTJSA-N. The full InChI is InChI=1S/C22H30O2/c1-20(2)16-13-17(20)22(5)18(12-11-15-9-7-6-8-10-15)23-21(3,4)24-19(22)14-16/h6-12,16-19H,13-14H2,1-5H3/b12-11+/t16-,17-,18+,19+,22+/m1/s1.
What are the key properties of (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane?
(1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-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 (1R,2R,3S,7S,9R)-2,5,5,10,10-pentamethyl-3-[(E)-2-phenylethenyl]-4,6-dioxatricyclo[7.1.1.02,7]undecane is sourced from PubChem (CID 101240775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).