[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate

C28H40O8 — CID 162989281

IUPAC[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate
SMILESC=C1C(OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(/C)CC)[C@H]([C@@]2(C)CO2)[C@H]2[C@H]([C@H](C)OC(C)=O)C(=O)C[C@H]12
InChIInChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-26-24(28(8)13-33-28)23-19(12-20(30)22(23)17(6)34-18(7)29)16(5)25(26)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11-/t15-,17+,19-,22-,23-,24-,25?,26+,28-/m1/s1
InChIKeyQJQAKDCTAXKOAH-DVXNFEDASA-N
MW504.62 g/mol
LogP3.96
Rot. Bonds9

About [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate

[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate (PubChem CID 162989281) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate
PubChem CID162989281
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate
SMILESC=C1C(OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(/C)CC)[C@H]([C@@]2(C)CO2)[C@H]2[C@H]([C@H](C)OC(C)=O)C(=O)C[C@H]12
InChIInChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-26-24(28(8)13-33-28)23-19(12-20(30)22(23)17(6)34-18(7)29)16(5)25(26)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11-/t15-,17+,19-,22-,23-,24-,25?,26+,28-/m1/s1
InChIKeyQJQAKDCTAXKOAH-DVXNFEDASA-N
XLogP3.96
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate?
The IUPAC name of [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate (CID 162989281) is [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate.
What is the SMILES notation for [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate?
The canonical SMILES for [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate is C=C1C(OC(=O)[C@H](C)CC)[C@@H](OC(=O)/C=C(/C)CC)[C@H]([C@@]2(C)CO2)[C@H]2[C@H]([C@H](C)OC(C)=O)C(=O)C[C@H]12.
What is the InChIKey of [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate?
The InChIKey is QJQAKDCTAXKOAH-DVXNFEDASA-N. The full InChI is InChI=1S/C28H40O8/c1-9-14(3)11-21(31)35-26-24(28(8)13-33-28)23-19(12-20(30)22(23)17(6)34-18(7)29)16(5)25(26)36-27(32)15(4)10-2/h11,15,17,19,22-26H,5,9-10,12-13H2,1-4,6-8H3/b14-11-/t15-,17+,19-,22-,23-,24-,25?,26+,28-/m1/s1.
What are the key properties of [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate?
[(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate has a molecular weight of 504.62 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4R,5S,6R,7aS)-3-[(1S)-1-acetyloxyethyl]-6-[(2R)-2-methylbutanoyl]oxy-7-methylidene-4-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,4,5,6,7a-hexahydro-1H-inden-5-yl] (Z)-3-methylpent-2-enoate is sourced from PubChem (CID 162989281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).