3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one

C11H18O6 — CID 538995

IUPAC3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one
SMILESCOC12OC(C)C(C)C(C)(O)C1OC(=O)C2O
InChIInChI=1S/C11H18O6/c1-5-6(2)17-11(15-4)7(12)8(13)16-9(11)10(5,3)14/h5-7,9,12,14H,1-4H3
InChIKeyJTZOZXVRPIUVET-UHFFFAOYSA-N
MW246.26 g/mol
LogP-0.58
Rot. Bonds1

About 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one

3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one (PubChem CID 538995) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one.

Molecular Properties

Compound Name3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one
PubChem CID538995
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one
SMILESCOC12OC(C)C(C)C(C)(O)C1OC(=O)C2O
InChIInChI=1S/C11H18O6/c1-5-6(2)17-11(15-4)7(12)8(13)16-9(11)10(5,3)14/h5-7,9,12,14H,1-4H3
InChIKeyJTZOZXVRPIUVET-UHFFFAOYSA-N
XLogP-0.58
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one with MolForge

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Related Compounds

(2S,4S,5R,6R)-5-acetyl-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25162920
Angiopterlactone B
CID 44140152
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
3,5a,8-Trihydroxyhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one
CID 343356
(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
Xylariolide B
CID 46832766
Cinbotolide D
CID 169492344
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-decyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318860
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(4-oxo-heptyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318881
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(2-hydroxy-ethyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318884
Descinnanoylphyllanthocindiol
CID 125534

Frequently Asked Questions

What is the IUPAC name of 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The IUPAC name of 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one (CID 538995) is 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one.
What is the SMILES notation for 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The canonical SMILES for 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one is COC12OC(C)C(C)C(C)(O)C1OC(=O)C2O.
What is the InChIKey of 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one?
The InChIKey is JTZOZXVRPIUVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-5-6(2)17-11(15-4)7(12)8(13)16-9(11)10(5,3)14/h5-7,9,12,14H,1-4H3.
What are the key properties of 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one?
3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one has a molecular weight of 246.26 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-3a-methoxy-5,6,7-trimethyl-3,5,6,7a-tetrahydrofuro[3,2-b]pyran-2-one is sourced from PubChem (CID 538995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).