(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one

C11H14O3 — CID 101083477

IUPAC(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1C[C@H]2C=CC1=O
InChIInChI=1S/C11H14O3/c1-11(2)13-9-6-3-4-8(12)7(5-6)10(9)14-11/h3-4,6-7,9-10H,5H2,1-2H3/t6-,7+,9+,10-/m1/s1
InChIKeyVMQBSDCQBZSYQI-GOZTYBTRSA-N
MW194.23 g/mol
LogP1.28
Rot. Bonds

About (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one

(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one (PubChem CID 101083477) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
PubChem CID101083477
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1C[C@H]2C=CC1=O
InChIInChI=1S/C11H14O3/c1-11(2)13-9-6-3-4-8(12)7(5-6)10(9)14-11/h3-4,6-7,9-10H,5H2,1-2H3/t6-,7+,9+,10-/m1/s1
InChIKeyVMQBSDCQBZSYQI-GOZTYBTRSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one with MolForge

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Related Compounds

(1S,2S,6R,7S)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one
CID 11229323
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-ol
CID 72760608
(1R,2R,6S,7S)-8-acetyl-4,4-dimethyl-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decan-9-one
CID 58816824
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,2-dimethyl-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-9-one
CID 139262763
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 11469474
6-hydroxy-3-[(4S,6R)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,6-dihydropyrimidin-2-one
CID 163525585
5-methylidene-3a,4,6,6a-tetrahydropentalen-1-one
CID 584149
(1R,4R,7Z,10S)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodec-7-en-9-one
CID 101170815
(1R,2R,6S,7R)-10-[(E)-1-chloroprop-1-en-2-yl]-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-8-ene
CID 177478541

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
The IUPAC name of (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one (CID 101083477) is (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one.
What is the SMILES notation for (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
The canonical SMILES for (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one is CC1(C)O[C@@H]2[C@H](O1)[C@H]1C[C@H]2C=CC1=O.
What is the InChIKey of (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
The InChIKey is VMQBSDCQBZSYQI-GOZTYBTRSA-N. The full InChI is InChI=1S/C11H14O3/c1-11(2)13-9-6-3-4-8(12)7(5-6)10(9)14-11/h3-4,6-7,9-10H,5H2,1-2H3/t6-,7+,9+,10-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one?
(1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one has a molecular weight of 194.23 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-one is sourced from PubChem (CID 101083477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).