5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

C11H16O5 — CID 73020744

IUPAC5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESO=C1OCC2(CO)OC3(CO)CCCC12C3
InChIInChI=1S/C11H16O5/c12-5-9-2-1-3-10(4-9)8(14)15-7-11(10,6-13)16-9/h12-13H,1-7H2
InChIKeySGYDWDVNZWBLNV-UHFFFAOYSA-N
MW228.24 g/mol
LogP-0.40
Rot. Bonds2

About 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (PubChem CID 73020744) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.

Molecular Properties

Compound Name5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
PubChem CID73020744
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESO=C1OCC2(CO)OC3(CO)CCCC12C3
InChIInChI=1S/C11H16O5/c12-5-9-2-1-3-10(4-9)8(14)15-7-11(10,6-13)16-9/h12-13H,1-7H2
InChIKeySGYDWDVNZWBLNV-UHFFFAOYSA-N
XLogP-0.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S,7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one
CID 126723102
(1R*, 5R*)-7,7-diethylnyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11557705
5,7-Bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.0^1.5^]undecan-2-one
CID 11586651
(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
8-Hydroxy-5-(hydroxymethyl)-3,6-dioxatricyclo[6.3.1.01,5]dodecan-2-one
CID 91334120
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
8-Hydroxy-5-hydroxymethyl-3,6-dioxatricyclo[6.3.1.0^1.5^]dodecan-2-one
CID 139059518
(1R,5R)-7,7-dicyclopropyl-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120343
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,4'-oxane]-1-carboxylic acid
CID 139120347
(1R,5R,7R)-7-ethyl-5-(hydroxymethyl)-7-methyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120350
(7R,8R,9R)-8,9-dihydroxy-2,6-dioxatricyclo[5.3.1.01,5]undecan-3-one
CID 148278418
1-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]cyclohexane-1,4-dicarboxylic acid
CID 169744196

Frequently Asked Questions

What is the IUPAC name of 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The IUPAC name of 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (CID 73020744) is 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.
What is the SMILES notation for 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The canonical SMILES for 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is O=C1OCC2(CO)OC3(CO)CCCC12C3.
What is the InChIKey of 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The InChIKey is SGYDWDVNZWBLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c12-5-9-2-1-3-10(4-9)8(14)15-7-11(10,6-13)16-9/h12-13H,1-7H2.
What are the key properties of 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one has a molecular weight of 228.24 g/mol, XLogP of -0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis(hydroxymethyl)-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is sourced from PubChem (CID 73020744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).