(2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C13H20O4 — CID 177472526

IUPAC(2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCC1([C@H]2[C@@H]3CC(=O)O[C@@H]3O[C@@H]2O)CCCCC1
InChIInChI=1S/C13H20O4/c1-13(5-3-2-4-6-13)10-8-7-9(14)16-12(8)17-11(10)15/h8,10-12,15H,2-7H2,1H3/t8-,10-,11-,12+/m0/s1
InChIKeyZXXLWHVYQXLDGH-PDEGPIFNSA-N
MW240.30 g/mol
LogP1.81
Rot. Bonds1

About (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 177472526) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID177472526
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESCC1([C@H]2[C@@H]3CC(=O)O[C@@H]3O[C@@H]2O)CCCCC1
InChIInChI=1S/C13H20O4/c1-13(5-3-2-4-6-13)10-8-7-9(14)16-12(8)17-11(10)15/h8,10-12,15H,2-7H2,1H3/t8-,10-,11-,12+/m0/s1
InChIKeyZXXLWHVYQXLDGH-PDEGPIFNSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 21587711
Dendrillol-1
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Penifulvin C
CID 11994447
10-(Hydroxymethyl)-8,10-dimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 73172459
(1R,4R,9R,10S,13S,16S,18R,19S)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
CID 163071801
7H,10H-Furo[2,3,4-cd]naphtho[2,1-e]isobenzofuran-7-one, tetradecahydro-10-hydroxy-1,1,4a-trimethyl-, (4aS,10R,10bR,12aS)-
CID 497955
2-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]acetic acid
CID 44603760
ethyl 4-[(3aR,4S,6aS)-4-methyl-3,3a,5,6a-tetrahydro-2H-furo[2,3-b]furan-4-yl]butanoate
CID 134963780
(1R,8R,10R,11S,14S)-10-(hydroxymethyl)-8,10-dimethyl-3,5-dioxatetracyclo[6.5.1.04,14.011,14]tetradecane-2,6-dione
CID 138965956
(1S,9S,13R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
CID 163071803
(1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
CID 163071800

Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The IUPAC name of (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 177472526) is (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The canonical SMILES for (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is CC1([C@H]2[C@@H]3CC(=O)O[C@@H]3O[C@@H]2O)CCCCC1.
What is the InChIKey of (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is ZXXLWHVYQXLDGH-PDEGPIFNSA-N. The full InChI is InChI=1S/C13H20O4/c1-13(5-3-2-4-6-13)10-8-7-9(14)16-12(8)17-11(10)15/h8,10-12,15H,2-7H2,1H3/t8-,10-,11-,12+/m0/s1.
What are the key properties of (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
(2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 240.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aS,6aS)-2-hydroxy-3-(1-methylcyclohexyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 177472526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).