(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane

C20H34O — CID 90474697

IUPAC(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane
SMILESCC(C)=CCO[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChIInChI=1S/C20H34O/c1-14(2)9-12-21-19(6)10-11-20-13-17(19)18(4,5)16(20)8-7-15(20)3/h9,15-17H,7-8,10-13H2,1-6H3/t15-,16+,17-,19+,20+/m1/s1
InChIKeyKZKIRFLJWHVKJB-YSDSKTICSA-N
MW290.49 g/mol
LogP5.60
Rot. Bonds3

About (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane

(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane (PubChem CID 90474697) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane.

Molecular Properties

Compound Name(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane
PubChem CID90474697
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane
SMILESCC(C)=CCO[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
InChIInChI=1S/C20H34O/c1-14(2)9-12-21-19(6)10-11-20-13-17(19)18(4,5)16(20)8-7-15(20)3/h9,15-17H,7-8,10-13H2,1-6H3/t15-,16+,17-,19+,20+/m1/s1
InChIKeyKZKIRFLJWHVKJB-YSDSKTICSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 98139389
[(1S,2R,5S,7R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 122610127
[(1R,2R,5R,7S,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 927604
[(2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] acetate
CID 134736182
(1R,8R)-8-(hydroxymethyl)-2,6,6-trimethyltricyclo[5.3.1.01,5]undecan-8-ol
CID 146158844
[(1S,2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59038763
[(2R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] 2,2-dimethylbutanoate
CID 59923297
(1R,3aR,5S,6R,7aR)-7a-ethyl-1,4,4-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene-5,6-diol
CID 129073791
[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 164903423
(1R,3S,7R,8R,10S,13R)-5,7,9,9,13-pentamethyl-5-prop-2-enoxy-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 155727811
[(1S,2R,5S,7R,8R)-8-hydroxy-2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undecanyl]methyl acetate
CID 166643255
[2-hydroxy-4-[(E)-3-oxo-3-[[(1S,2S,5S,7S,8S)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 174240211

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane?
The IUPAC name of (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane (CID 90474697) is (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane.
What is the SMILES notation for (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane?
The canonical SMILES for (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane is CC(C)=CCO[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C.
What is the InChIKey of (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane?
The InChIKey is KZKIRFLJWHVKJB-YSDSKTICSA-N. The full InChI is InChI=1S/C20H34O/c1-14(2)9-12-21-19(6)10-11-20-13-17(19)18(4,5)16(20)8-7-15(20)3/h9,15-17H,7-8,10-13H2,1-6H3/t15-,16+,17-,19+,20+/m1/s1.
What are the key properties of (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane?
(1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane has a molecular weight of 290.49 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,7R,8S)-2,6,6,8-tetramethyl-8-(3-methylbut-2-enoxy)tricyclo[5.3.1.01,5]undecane is sourced from PubChem (CID 90474697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).