(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane

C23H40O6 — CID 159650560

IUPAC(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane
SMILESC.C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@](O)(C=C)CC.CC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O3.C10H16O3.CH4/c1-6-9-10(12(13,7-2)8-3)15-11(4,5)14-9;1-4-10(11)6-5-7-8(10)13-9(2,3)12-7;/h6-7,9-10,13H,1-2,8H2,3-5H3;5-8,11H,4H2,1-3H3;1H4/t9-,10-,12+;7-,8-,10-;/m00./s1
InChIKeyMRMYGFCIVUPXSW-MGNWKKFZSA-N
MW412.57 g/mol
LogP3.87
Rot. Bonds5

About (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane

(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane (PubChem CID 159650560) has the molecular formula C23H40O6 and a molecular weight of 412.57 g/mol. Its IUPAC name is (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane.

Molecular Properties

Compound Name(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane
PubChem CID159650560
Molecular FormulaC23H40O6
Molecular Weight412.57 g/mol
Exact Mass412.28
IUPAC Name(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane
SMILESC.C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@](O)(C=C)CC.CC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O3.C10H16O3.CH4/c1-6-9-10(12(13,7-2)8-3)15-11(4,5)14-9;1-4-10(11)6-5-7-8(10)13-9(2,3)12-7;/h6-7,9-10,13H,1-2,8H2,3-5H3;5-8,11H,4H2,1-3H3;1H4/t9-,10-,12+;7-,8-,10-;/m00./s1
InChIKeyMRMYGFCIVUPXSW-MGNWKKFZSA-N
XLogP3.87
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane with MolForge

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Related Compounds

(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 134195797
(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyn-2-ol
CID 102172282
(1R,2R,6R,12R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadec-9-en-3,7-diyne-2,6-diol
CID 102172283
(1R,2R,5E,12R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-14,14-dimethyl-13,15-dioxatricyclo[7.6.0.01,12]pentadeca-5,9-dien-3,7-diyn-2-ol
CID 134833052
(3aS,4S,6aS)-4-[1-(methoxymethoxy)ethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 10824184
(3aS,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 11298369
(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 59753779
CID 59753785
CID 59753785
(3aS,4R,6aS)-4-(hydroxymethyl)-2,2,6-trimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 68391424
(3aS,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 121403745
(3aR,4S,7R,7aS)-7a-[(Z)-5,5-dimethoxypent-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
CID 130399520
(3aS,4R,6aS)-4-methylspiro[3a,6a-dihydrocyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 156756368

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane?
The IUPAC name of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane (CID 159650560) is (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane.
What is the SMILES notation for (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane?
The canonical SMILES for (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane is C.C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@](O)(C=C)CC.CC[C@]1(O)C=C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane?
The InChIKey is MRMYGFCIVUPXSW-MGNWKKFZSA-N. The full InChI is InChI=1S/C12H20O3.C10H16O3.CH4/c1-6-9-10(12(13,7-2)8-3)15-11(4,5)14-9;1-4-10(11)6-5-7-8(10)13-9(2,3)12-7;/h6-7,9-10,13H,1-2,8H2,3-5H3;5-8,11H,4H2,1-3H3;1H4/t9-,10-,12+;7-,8-,10-;/m00./s1.
What are the key properties of (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane?
(3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane has a molecular weight of 412.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-4-ethyl-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol;(3S)-3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-ol;methane is sourced from PubChem (CID 159650560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).