(3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol

C12H20O3 — CID 160829266

IUPAC(3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol
SMILESCCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@]12CC
InChIInChI=1S/C12H20O3/c1-5-8-7-9(13)10-12(8,6-2)15-11(3,4)14-10/h7,9-10,13H,5-6H2,1-4H3/t9-,10-,12+/m0/s1
InChIKeySGOVCDKUXRIXOC-JBLDHEPKSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds2

About (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol

(3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol (PubChem CID 160829266) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol
PubChem CID160829266
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol
SMILESCCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@]12CC
InChIInChI=1S/C12H20O3/c1-5-8-7-9(13)10-12(8,6-2)15-11(3,4)14-10/h7,9-10,13H,5-6H2,1-4H3/t9-,10-,12+/m0/s1
InChIKeySGOVCDKUXRIXOC-JBLDHEPKSA-N
XLogP2.00
TPSA38.69 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol with MolForge

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Related Compounds

(3R,5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
CID 10702711
(3S,5R)-5-[(E)-4-hydroxybut-2-en-2-yl]-2,2-dimethyloxolan-3-ol
CID 10773904
(3aS,4R,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908
(2S,3S,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231563
(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231573
(2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231577
(3aR,6R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 59753783
(2R)-1,1-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]butan-2-ol
CID 118012904
(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-1,1-difluorobutan-2-ol
CID 121430272
(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 134195797
(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 11107412

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol (CID 160829266) is (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol is CCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@]12CC.
What is the InChIKey of (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol?
The InChIKey is SGOVCDKUXRIXOC-JBLDHEPKSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-8-7-9(13)10-12(8,6-2)15-11(3,4)14-10/h7,9-10,13H,5-6H2,1-4H3/t9-,10-,12+/m0/s1.
What are the key properties of (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol?
(3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol has a molecular weight of 212.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-3a,4-diethyl-2,2-dimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-ol is sourced from PubChem (CID 160829266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).