[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate

C26H36O9 — CID 10672767

IUPAC[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate
SMILESC=C(CCCC(C)OC(C)=O)[C@@H]1C(=O)O[C@@H](C/C=C(/C)COC(C)=O)C2=CO[C@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C26H36O9/c1-15(13-31-18(4)27)10-11-23-22-14-32-24(34-20(6)29)12-21(22)25(26(30)35-23)16(2)8-7-9-17(3)33-19(5)28/h10,14,17,21,23-25H,2,7-9,11-13H2,1,3-6H3/b15-10-/t17?,21-,23+,24-,25+/m1/s1
InChIKeyMHJDVIISCVSRNK-HIRNCVQRSA-N
MW492.57 g/mol
LogP3.92
Rot. Bonds11

About [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate

[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate (PubChem CID 10672767) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate
PubChem CID10672767
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate
SMILESC=C(CCCC(C)OC(C)=O)[C@@H]1C(=O)O[C@@H](C/C=C(/C)COC(C)=O)C2=CO[C@H](OC(C)=O)C[C@H]21
InChIInChI=1S/C26H36O9/c1-15(13-31-18(4)27)10-11-23-22-14-32-24(34-20(6)29)12-21(22)25(26(30)35-23)16(2)8-7-9-17(3)33-19(5)28/h10,14,17,21,23-25H,2,7-9,11-13H2,1,3-6H3/b15-10-/t17?,21-,23+,24-,25+/m1/s1
InChIKeyMHJDVIISCVSRNK-HIRNCVQRSA-N
XLogP3.92
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate with MolForge

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Related Compounds

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[(1S,4aS,5R,6R)-5-buta-1,3-dien-2-yl-1-(3-methylbut-2-enyl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-6-yl] acetate
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CID 56609777
(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one
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methyl 7-[(4R,5R)-4-(oxan-2-yloxy)-5-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopenten-1-yl]heptanoate
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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate?
The IUPAC name of [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate (CID 10672767) is [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate?
The canonical SMILES for [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate is C=C(CCCC(C)OC(C)=O)[C@@H]1C(=O)O[C@@H](C/C=C(/C)COC(C)=O)C2=CO[C@H](OC(C)=O)C[C@H]21.
What is the InChIKey of [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate?
The InChIKey is MHJDVIISCVSRNK-HIRNCVQRSA-N. The full InChI is InChI=1S/C26H36O9/c1-15(13-31-18(4)27)10-11-23-22-14-32-24(34-20(6)29)12-21(22)25(26(30)35-23)16(2)8-7-9-17(3)33-19(5)28/h10,14,17,21,23-25H,2,7-9,11-13H2,1,3-6H3/b15-10-/t17?,21-,23+,24-,25+/m1/s1.
What are the key properties of [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate?
[(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate has a molecular weight of 492.57 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[(1S,4R,4aS,6R)-6-acetyloxy-4-(6-acetyloxyhept-1-en-2-yl)-3-oxo-4,4a,5,6-tetrahydro-1H-pyrano[3,4-c]pyran-1-yl]-2-methylbut-2-enyl] acetate is sourced from PubChem (CID 10672767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).