[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate

C21H34O9 — CID 89014502

IUPAC[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1O
InChIInChI=1S/C21H34O9/c1-8-9-24-19-14(23)17(16(12(4)26-19)27-13(5)22)28-20-18-15(10(2)11(3)25-20)29-21(6,7)30-18/h8,10-12,14-20,23H,1,9H2,2-7H3/t10-,11?,12?,14+,15-,16-,17?,18?,19-,20-/m0/s1
InChIKeyMQDQVECEAXLOCZ-BRNIHVTRSA-N
MW430.49 g/mol
LogP1.51
Rot. Bonds6

About [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate

[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate (PubChem CID 89014502) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
PubChem CID89014502
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1O
InChIInChI=1S/C21H34O9/c1-8-9-24-19-14(23)17(16(12(4)26-19)27-13(5)22)28-20-18-15(10(2)11(3)25-20)29-21(6,7)30-18/h8,10-12,14-20,23H,1,9H2,2-7H3/t10-,11?,12?,14+,15-,16-,17?,18?,19-,20-/m0/s1
InChIKeyMQDQVECEAXLOCZ-BRNIHVTRSA-N
XLogP1.51
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,5S,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 70834871
[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 46191840
[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate
CID 89014491
[(3S,5R,6S)-2,4,5-trimethyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 58537544
(3aR,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 170400106
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(3R,4S,5S,6R)-2-[[(3aS,5R,6S,7aR)-7-(dimethylamino)-2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-4-hydroxy-5,6-dimethyloxan-3-yl] acetate
CID 118517734
[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 16757204
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
CID 102115792
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 11100057
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate (CID 89014502) is [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate is C=CCO[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1O.
What is the InChIKey of [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The InChIKey is MQDQVECEAXLOCZ-BRNIHVTRSA-N. The full InChI is InChI=1S/C21H34O9/c1-8-9-24-19-14(23)17(16(12(4)26-19)27-13(5)22)28-20-18-15(10(2)11(3)25-20)29-21(6,7)30-18/h8,10-12,14-20,23H,1,9H2,2-7H3/t10-,11?,12?,14+,15-,16-,17?,18?,19-,20-/m0/s1.
What are the key properties of [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate has a molecular weight of 430.49 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 89014502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).