[(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate

C12H20O3 — CID 23254121

IUPAC[(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate
SMILESC[C@@H]1O[C@@H]2CCCC[C@H]2C[C@@]1(C)OC=O
InChIInChI=1S/C12H20O3/c1-9-12(2,14-8-13)7-10-5-3-4-6-11(10)15-9/h8-11H,3-7H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyFPHKRYCZDZOVJO-NNYUYHANSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds2

About [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate

[(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate (PubChem CID 23254121) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate.

Molecular Properties

Compound Name[(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate
PubChem CID23254121
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate
SMILESC[C@@H]1O[C@@H]2CCCC[C@H]2C[C@@]1(C)OC=O
InChIInChI=1S/C12H20O3/c1-9-12(2,14-8-13)7-10-5-3-4-6-11(10)15-9/h8-11H,3-7H2,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyFPHKRYCZDZOVJO-NNYUYHANSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate with MolForge

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Related Compounds

2-methoxy-2-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran
CID 15312619
[3-methyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptan-3-yl] formate
CID 175256093
(8aR)-2-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 138598662
(5aR,9aS)-2-methyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[f][1,4]oxazepine
CID 11819443
(2S,3R,4aS,8aR)-3-methyl-2-[(E)-non-2-enyl]-2,4,4a,5,6,7,8,8a-octahydrochromen-3-ol
CID 6442716
[(2S,3R,4aS,8aR)-2-[(2,4-dichlorophenyl)methoxymethyl]-2-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate
CID 23254125
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
9,9-dimethyl-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroxanthene
CID 90260929
(2,2-dimethylcyclopropyl)cyclopentane
CID 90922823
6-cyclohexyl-4,4-dimethylcyclohex-2-ene-1-carbaldehyde
CID 174431333
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
(1-cyclohexylcyclohexyl) formate
CID 18360052

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
The IUPAC name of [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate (CID 23254121) is [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate.
What is the SMILES notation for [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
The canonical SMILES for [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate is C[C@@H]1O[C@@H]2CCCC[C@H]2C[C@@]1(C)OC=O.
What is the InChIKey of [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
The InChIKey is FPHKRYCZDZOVJO-NNYUYHANSA-N. The full InChI is InChI=1S/C12H20O3/c1-9-12(2,14-8-13)7-10-5-3-4-6-11(10)15-9/h8-11H,3-7H2,1-2H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate?
[(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate has a molecular weight of 212.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4aS,8aR)-2,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydrochromen-3-yl] formate is sourced from PubChem (CID 23254121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).