cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one

C12H20O3 — CID 15143303

IUPACcis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one
SMILESC[C@H]1C[C@H](CC2OCCO2)C(C)(C)C1=O
InChIInChI=1S/C12H20O3/c1-8-6-9(12(2,3)11(8)13)7-10-14-4-5-15-10/h8-10H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyZRDHYOGXYJQFIK-DTWKUNHWSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds2

About cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one

cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one (PubChem CID 15143303) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one
PubChem CID15143303
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one
SMILESC[C@H]1C[C@H](CC2OCCO2)C(C)(C)C1=O
InChIInChI=1S/C12H20O3/c1-8-6-9(12(2,3)11(8)13)7-10-14-4-5-15-10/h8-10H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyZRDHYOGXYJQFIK-DTWKUNHWSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
CID 162947010
methyl (1R,2R,5R)-1-(1,3-dioxolan-2-ylmethyl)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylate
CID 56595628
(5R,6S)-6-tert-butyl-3-methoxy-2-oxaspiro[4.4]nonan-9-one
CID 13990670
3-[2-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)propan-2-yl]cyclopentan-1-one
CID 15122652
(1r,4r)-2-((2,2,4-Trimethyl-3-oxocyclopentyl)methyl)-1,3-dioxolan
CID 15143304
3-[(1,3-Dioxolan-2-yl)methyl]-2,2,5-trimethylcyclopentan-1-one
CID 15143305
1-[(1'R,3'aS,6'aS)-3'a,6'a-dimethylspiro[1,3-dioxolane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-1'-yl]ethanone
CID 54768334
(3R)-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-2-pentylcyclopentan-1-one
CID 135039758
(1R,8R,11R)-3,3,11-Trimethyl-6,6-ethylenedioxybicyclo[6.3.0]undecan-2-one
CID 139057878
(2R)-2-[(1S,2S)-2-(dimethoxymethyl)-4,4-dimethylcyclopentyl]-2,5-dimethylcyclopentan-1-one
CID 154720459
(3aS,4S,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402683
(3aS,4R,6aR)-4-(methoxymethoxymethyl)-4,6a-dimethyl-3,3a,5,6-tetrahydro-1H-pentalen-2-one
CID 162402684

Frequently Asked Questions

What is the IUPAC name of cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one?
The IUPAC name of cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one (CID 15143303) is cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one.
What is the SMILES notation for cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one?
The canonical SMILES for cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one is C[C@H]1C[C@H](CC2OCCO2)C(C)(C)C1=O.
What is the InChIKey of cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one?
The InChIKey is ZRDHYOGXYJQFIK-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-6-9(12(2,3)11(8)13)7-10-14-4-5-15-10/h8-10H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one?
cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,5S)-3-(1,3-dioxolan-2-ylmethyl)-2,2,5-trimethylcyclopentan-1-one is sourced from PubChem (CID 15143303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).