1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one

C21H36O4 — CID 161268407

IUPAC1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one
SMILESCC[C@H]1O[C@@H]2[C@H](C[C@H]1C)O[C@]1(C[C@H](C)[C@H](C)[C@H](CC(C)=O)O1)C[C@@H]2C
InChIInChI=1S/C21H36O4/c1-7-17-12(2)8-19-20(23-17)14(4)11-21(25-19)10-13(3)16(6)18(24-21)9-15(5)22/h12-14,16-20H,7-11H2,1-6H3/t12-,13+,14+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyVDMLOZLFBCXQQR-QWHGXEAKSA-N
MW352.52 g/mol
LogP4.35
Rot. Bonds3

About 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one

1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one (PubChem CID 161268407) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one
PubChem CID161268407
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one
SMILESCC[C@H]1O[C@@H]2[C@H](C[C@H]1C)O[C@]1(C[C@H](C)[C@H](C)[C@H](CC(C)=O)O1)C[C@@H]2C
InChIInChI=1S/C21H36O4/c1-7-17-12(2)8-19-20(23-17)14(4)11-21(25-19)10-13(3)16(6)18(24-21)9-15(5)22/h12-14,16-20H,7-11H2,1-6H3/t12-,13+,14+,16+,17-,18+,19+,20+,21-/m1/s1
InChIKeyVDMLOZLFBCXQQR-QWHGXEAKSA-N
XLogP4.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one with MolForge

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Related Compounds

(3S,6S,9S)-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-10-one
CID 102396282
1-[(3R,4R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 57712759
1-[(3R,4S,6S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-6-acetyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 57712800
1-[(3R,4R,6R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,5S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 57712851
1-[(3R,4S,6R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3R,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 57712861
1-[(3R,4S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-6-acetyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 57712881
1-[(3R,4R,6R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 57712887
1-[(3R,4R,6R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3S,4S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 57788540
1-[(3R,5S)-3-[(2S,4R,5R)-5-[(2R,4R,5R)-6-acetyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 57788547
1-[(3R,5S,6R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3R,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 57788554
1-[(3R,4R,6R)-3-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(3R,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-2-yl]ethanone
CID 57788595
5-[(4R,5R)-6-ethyl-5-[(2S,4R,5R)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]-3-methylpentan-2-one
CID 59087758

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one?
The IUPAC name of 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one (CID 161268407) is 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one.
What is the SMILES notation for 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one?
The canonical SMILES for 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one is CC[C@H]1O[C@@H]2[C@H](C[C@H]1C)O[C@]1(C[C@H](C)[C@H](C)[C@H](CC(C)=O)O1)C[C@@H]2C.
What is the InChIKey of 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one?
The InChIKey is VDMLOZLFBCXQQR-QWHGXEAKSA-N. The full InChI is InChI=1S/C21H36O4/c1-7-17-12(2)8-19-20(23-17)14(4)11-21(25-19)10-13(3)16(6)18(24-21)9-15(5)22/h12-14,16-20H,7-11H2,1-6H3/t12-,13+,14+,16+,17-,18+,19+,20+,21-/m1/s1.
What are the key properties of 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one?
1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one has a molecular weight of 352.52 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,2'S,3R,3'S,4'S,4aS,6R,8S,8aS)-2-ethyl-3,3',4',8-tetramethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]propan-2-one is sourced from PubChem (CID 161268407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).