(1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one

C7H10O4 — CID 98093688

IUPAC(1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one
SMILESO=C1OC[C@H](O)[C@H]2C[C@H]1CO2
InChIInChI=1S/C7H10O4/c8-5-3-11-7(9)4-1-6(5)10-2-4/h4-6,8H,1-3H2/t4-,5-,6+/m0/s1
InChIKeyJAXSPNPLBLISOL-HCWXCVPCSA-N
MW158.15 g/mol
LogP-0.69
Rot. Bonds

About (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one

(1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one (PubChem CID 98093688) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one.

Molecular Properties

Compound Name(1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one
PubChem CID98093688
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one
SMILESO=C1OC[C@H](O)[C@H]2C[C@H]1CO2
InChIInChI=1S/C7H10O4/c8-5-3-11-7(9)4-1-6(5)10-2-4/h4-6,8H,1-3H2/t4-,5-,6+/m0/s1
InChIKeyJAXSPNPLBLISOL-HCWXCVPCSA-N
XLogP-0.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 89253142
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CID 163551138
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
(1R,5R)-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 14557073
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CID 22034553
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
CID 57128049
(3R,4R)-4-fluoro-3-hydroxyoxolan-2-one
CID 131176048
4,5-dihydroxy-1,3-dioxan-2-one
CID 139816851
8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034559
(1R,2R,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124639177
(1R,2S,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 124604928

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one?
The IUPAC name of (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one (CID 98093688) is (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one.
What is the SMILES notation for (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one?
The canonical SMILES for (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one is O=C1OC[C@H](O)[C@H]2C[C@H]1CO2.
What is the InChIKey of (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one?
The InChIKey is JAXSPNPLBLISOL-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H10O4/c8-5-3-11-7(9)4-1-6(5)10-2-4/h4-6,8H,1-3H2/t4-,5-,6+/m0/s1.
What are the key properties of (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one?
(1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one has a molecular weight of 158.15 g/mol, XLogP of -0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-5-hydroxy-3,7-dioxabicyclo[4.2.1]nonan-2-one is sourced from PubChem (CID 98093688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).