[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate

C19H28O12 — CID 23649685

IUPAC[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2COC(O)[C@@H]3OC(C)(C)O[C@@H]23)OC[C@@H]1OC(C)=O
InChIInChI=1S/C19H28O12/c1-8(20)26-11-7-25-18(16(28-10(3)22)13(11)27-9(2)21)29-12-6-24-17(23)15-14(12)30-19(4,5)31-15/h11-18,23H,6-7H2,1-5H3/t11-,12+,13-,14-,15+,16+,17?,18-/m0/s1
InChIKeyHHNAXQHWVYAKQD-BFEBRSTCSA-N
MW448.42 g/mol
LogP-0.61
Rot. Bonds5

About [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate

[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 23649685) has the molecular formula C19H28O12 and a molecular weight of 448.42 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID23649685
Molecular FormulaC19H28O12
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2COC(O)[C@@H]3OC(C)(C)O[C@@H]23)OC[C@@H]1OC(C)=O
InChIInChI=1S/C19H28O12/c1-8(20)26-11-7-25-18(16(28-10(3)22)13(11)27-9(2)21)29-12-6-24-17(23)15-14(12)30-19(4,5)31-15/h11-18,23H,6-7H2,1-5H3/t11-,12+,13-,14-,15+,16+,17?,18-/m0/s1
InChIKeyHHNAXQHWVYAKQD-BFEBRSTCSA-N
XLogP-0.61
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(1S,2R,6R,9S,10S)-4,4,12,12-tetramethyl-3,5,7,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-9-yl] acetate
CID 101127716
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate
CID 59022348
[(2S,3R,4S,5R)-4,5-diacetyloxy-2-[(3S,4S,5R,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl]oxyoxan-3-yl] 4-methoxybenzoate
CID 171126052

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate (CID 23649685) is [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2COC(O)[C@@H]3OC(C)(C)O[C@@H]23)OC[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is HHNAXQHWVYAKQD-BFEBRSTCSA-N. The full InChI is InChI=1S/C19H28O12/c1-8(20)26-11-7-25-18(16(28-10(3)22)13(11)27-9(2)21)29-12-6-24-17(23)15-14(12)30-19(4,5)31-15/h11-18,23H,6-7H2,1-5H3/t11-,12+,13-,14-,15+,16+,17?,18-/m0/s1.
What are the key properties of [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate?
[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 448.42 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 23649685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).