(1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one

C9H14O8 — CID 46915975

IUPAC(1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one
SMILESO=C1O[C@H]([C@H](O)CO)[C@@H]2O[C@@]1(O)C[C@H](O)[C@H]2O
InChIInChI=1S/C9H14O8/c10-2-4(12)6-7-5(13)3(11)1-9(15,17-7)8(14)16-6/h3-7,10-13,15H,1-2H2/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKeyDEXXDCBHLQWNMP-YOQZMRDMSA-N
MW250.20 g/mol
LogP-3.54
Rot. Bonds2

About (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one

(1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one (PubChem CID 46915975) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name(1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one
PubChem CID46915975
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name(1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one
SMILESO=C1O[C@H]([C@H](O)CO)[C@@H]2O[C@@]1(O)C[C@H](O)[C@H]2O
InChIInChI=1S/C9H14O8/c10-2-4(12)6-7-5(13)3(11)1-9(15,17-7)8(14)16-6/h3-7,10-13,15H,1-2H2/t3-,4+,5+,6+,7+,9-/m0/s1
InChIKeyDEXXDCBHLQWNMP-YOQZMRDMSA-N
XLogP-3.54
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one with MolForge

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Related Compounds

(2R,4R)-6-(1,2-dihydroxyethyl)-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 174067243
(4R,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 155539835
(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-one
CID 11672713
(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 18647948
(3R,4R,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,3,4-trihydroxyoxolane-2-sulfonic acid
CID 166033888
(3aS,6aS)-6-[(1R)-1,2-dihydroxyethyl]-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
CID 102205061
(3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 6572236
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 118317188
(4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 24802183
(3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 1149778
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one?
The IUPAC name of (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one (CID 46915975) is (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one is O=C1O[C@H]([C@H](O)CO)[C@@H]2O[C@@]1(O)C[C@H](O)[C@H]2O.
What is the InChIKey of (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one?
The InChIKey is DEXXDCBHLQWNMP-YOQZMRDMSA-N. The full InChI is InChI=1S/C9H14O8/c10-2-4(12)6-7-5(13)3(11)1-9(15,17-7)8(14)16-6/h3-7,10-13,15H,1-2H2/t3-,4+,5+,6+,7+,9-/m0/s1.
What are the key properties of (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one?
(1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one has a molecular weight of 250.20 g/mol, XLogP of -3.54, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R,7S)-4-[(1R)-1,2-dihydroxyethyl]-1,6,7-trihydroxy-3,9-dioxabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 46915975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).