(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid

C10H12O8 — CID 89224726

IUPAC(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(=O)OC1C2OC2OC(C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C10H12O8/c1-3(11)15-5-6(16-4(2)12)8-10(18-8)17-7(5)9(13)14/h5-8,10H,1-2H3,(H,13,14)/t5-,6?,7?,8?,10?/m0/s1
InChIKeyNOIOUXDULHXKFQ-SJCDBHEESA-N
MW260.20 g/mol
LogP-0.94
Rot. Bonds3

About (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid

(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 89224726) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID89224726
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Name(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(=O)OC1C2OC2OC(C(=O)O)[C@H]1OC(C)=O
InChIInChI=1S/C10H12O8/c1-3(11)15-5-6(16-4(2)12)8-10(18-8)17-7(5)9(13)14/h5-8,10H,1-2H3,(H,13,14)/t5-,6?,7?,8?,10?/m0/s1
InChIKeyNOIOUXDULHXKFQ-SJCDBHEESA-N
XLogP-0.94
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,6R)-3,4,5,6-tetraacetyloxyoxane-2-carboxylic acid
CID 71189239
[(1S,3R,4R,5R,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177486960
[(1S,3R,4R,5S,6S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]methyl acetate
CID 177456552
(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-prop-2-enyloxane-2-carboxylic acid
CID 170073091
[(1S,2S,3S,4R,5S)-3,4,7-triacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 170851468
(7-acetyloxy-2-methanidyl-5-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl) acetate
CID 123367396
[(2R,3S,4R,6S)-6-acetyl-3,4-diacetyloxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 102192106
[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047069
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-[(2R)-thiiran-2-yl]oxolan-3-yl] acetate
CID 101047070
[(1R,2R,3R,4R,5S,6S)-3-acetyloxy-5-bromo-6-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
CID 102355479
[(1R,3R,5R,6R,8S,10R,11S,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46R,47S,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecaacetyloxy-10,15,20,25,30,35-hexakis(acetyloxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl acetate
CID 172907884
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002

Frequently Asked Questions

What is the IUPAC name of (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 89224726) is (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid is CC(=O)OC1C2OC2OC(C(=O)O)[C@H]1OC(C)=O.
What is the InChIKey of (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is NOIOUXDULHXKFQ-SJCDBHEESA-N. The full InChI is InChI=1S/C10H12O8/c1-3(11)15-5-6(16-4(2)12)8-10(18-8)17-7(5)9(13)14/h5-8,10H,1-2H3,(H,13,14)/t5-,6?,7?,8?,10?/m0/s1.
What are the key properties of (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid?
(4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 260.20 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-diacetyloxy-2,7-dioxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 89224726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).