[(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate

C28H42O7 — CID 162669851

IUPAC[(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
SMILESC=C1[C@H]2[C@@H]([C@@H]([C@H](C)OC(C)=O)C(=O)[C@H]2OC(=O)C(C)CC)[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C28H42O7/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)27(35-28(32)16(6)11-2)26(31)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,27H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20-,21+,23-,24+,25-,27-/m0/s1
InChIKeyBYRCJNYNONDTTJ-HAXXIIHCSA-N
MW490.64 g/mol
LogP4.83
Rot. Bonds9

About [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate

[(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate (PubChem CID 162669851) has the molecular formula C28H42O7 and a molecular weight of 490.64 g/mol. Its IUPAC name is [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
PubChem CID162669851
Molecular FormulaC28H42O7
Molecular Weight490.64 g/mol
Exact Mass490.29
IUPAC Name[(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate
SMILESC=C1[C@H]2[C@@H]([C@@H]([C@H](C)OC(C)=O)C(=O)[C@H]2OC(=O)C(C)CC)[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC
InChIInChI=1S/C28H42O7/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)27(35-28(32)16(6)11-2)26(31)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,27H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20-,21+,23-,24+,25-,27-/m0/s1
InChIKeyBYRCJNYNONDTTJ-HAXXIIHCSA-N
XLogP4.83
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate?
The IUPAC name of [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate (CID 162669851) is [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate is C=C1[C@H]2[C@@H]([C@@H]([C@H](C)OC(C)=O)C(=O)[C@H]2OC(=O)C(C)CC)[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC.
What is the InChIKey of [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate?
The InChIKey is BYRCJNYNONDTTJ-HAXXIIHCSA-N. The full InChI is InChI=1S/C28H42O7/c1-10-15(5)12-22(30)34-21-13-20(14(3)4)25-23(17(21)7)27(35-28(32)16(6)11-2)26(31)24(25)18(8)33-19(9)29/h12,14,16,18,20-21,23-25,27H,7,10-11,13H2,1-6,8-9H3/b15-12+/t16?,18-,20-,21+,23-,24+,25-,27-/m0/s1.
What are the key properties of [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate?
[(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate has a molecular weight of 490.64 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,3aR,5R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 162669851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).