(4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol

C11H20O2 — CID 13328681

IUPAC(4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESCC1(C)C[C@H](O)[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C11H20O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyUWFBXQXGCONJJF-KXUCPTDWSA-N
MW184.28 g/mol
LogP2.11
Rot. Bonds

About (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol

(4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol (PubChem CID 13328681) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol.

Molecular Properties

Compound Name(4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol
PubChem CID13328681
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol
SMILESCC1(C)C[C@H](O)[C@H]2CCCC[C@H]2O1
InChIInChI=1S/C11H20O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyUWFBXQXGCONJJF-KXUCPTDWSA-N
XLogP2.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol with MolForge

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Related Compounds

2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran-4-ol
CID 82412362
(4R,4aR,7aR)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-ol
CID 96636936
2-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyran-4-ol
CID 82406500
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
17-(6,6-dimethyloxan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162937146
2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 65101979
N-[[(4S,4aR,7R,9aS)-4-hydroxy-2,2-dimethyl-7-phenyl-3,4,4a,5,6,8,9,9a-octahydrocyclohepta[b]pyran-7-yl]methyl]pyridazine-3-carboxamide
CID 110147478
2,2-dimethyl-6-(2-methylcyclohexyl)morpholine
CID 164662745
9,9-dimethyl-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroxanthene
CID 90260929
2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde
CID 74396576
(2R,3aS,4R,6aR)-4-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ol
CID 10464766
(1R,2R,5S)-4,4-dimethylbicyclo[3.2.0]heptan-2-ol
CID 130927421

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The IUPAC name of (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol (CID 13328681) is (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol.
What is the SMILES notation for (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The canonical SMILES for (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol is CC1(C)C[C@H](O)[C@H]2CCCC[C@H]2O1.
What is the InChIKey of (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol?
The InChIKey is UWFBXQXGCONJJF-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H20O2/c1-11(2)7-9(12)8-5-3-4-6-10(8)13-11/h8-10,12H,3-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol?
(4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol has a molecular weight of 184.28 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-2,2-dimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-4-ol is sourced from PubChem (CID 13328681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).