3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one

C11H18O7 — CID 593108

IUPAC3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one
SMILESCOC12OC(C)C(C)C(C)(O)C1OC(=O)C2(O)O
InChIInChI=1S/C11H18O7/c1-5-6(2)18-11(16-4)7(9(5,3)13)17-8(12)10(11,14)15/h5-7,13-15H,1-4H3
InChIKeyXYPXTLWGSXCNRQ-UHFFFAOYSA-N
MW262.26 g/mol
LogP-1.26
Rot. Bonds1

About 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one

3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one (PubChem CID 593108) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one.

Molecular Properties

Compound Name3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one
PubChem CID593108
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one
SMILESCOC12OC(C)C(C)C(C)(O)C1OC(=O)C2(O)O
InChIInChI=1S/C11H18O7/c1-5-6(2)18-11(16-4)7(9(5,3)13)17-8(12)10(11,14)15/h5-7,13-15H,1-4H3
InChIKeyXYPXTLWGSXCNRQ-UHFFFAOYSA-N
XLogP-1.26
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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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
(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
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
(1S,2S,3R,6S,7S,9S,13S,16R)-7,16-dihydroxy-3,7,11,11,13-pentamethyl-10,12,15-trioxatetracyclo[7.6.1.02,6.013,16]hexadecane-4,14-dione
CID 11221961
Sucrose palmitate stearate
CID 129632516
Sucrose tricarboxylic acid
CID 129727721

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one?
The IUPAC name of 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one (CID 593108) is 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one.
What is the SMILES notation for 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one?
The canonical SMILES for 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one is COC12OC(C)C(C)C(C)(O)C1OC(=O)C2(O)O.
What is the InChIKey of 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one?
The InChIKey is XYPXTLWGSXCNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O7/c1-5-6(2)18-11(16-4)7(9(5,3)13)17-8(12)10(11,14)15/h5-7,13-15H,1-4H3.
What are the key properties of 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one?
3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one has a molecular weight of 262.26 g/mol, XLogP of -1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trihydroxy-3a-methoxy-5,6,7-trimethyl-6,7a-dihydro-5H-furo[3,2-b]pyran-2-one is sourced from PubChem (CID 593108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).