methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate

C23H34O5 — CID 101036869

IUPACmethyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=C(C=O)C[C@H]12
InChIInChI=1S/C23H34O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)25)12-23(6)15(2)18(13-24)11-20(22)23/h10,13,16,19-20H,8-9,11-12H2,1-7H3/b14-10+/t16-,19-,20-,22+,23+/m1/s1
InChIKeyRYBWQXGDQMJOIS-XRXCJDGOSA-N
MW390.52 g/mol
LogP4.41
Rot. Bonds6

About methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate

methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate (PubChem CID 101036869) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate
PubChem CID101036869
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Namemethyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=C(C=O)C[C@H]12
InChIInChI=1S/C23H34O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)25)12-23(6)15(2)18(13-24)11-20(22)23/h10,13,16,19-20H,8-9,11-12H2,1-7H3/b14-10+/t16-,19-,20-,22+,23+/m1/s1
InChIKeyRYBWQXGDQMJOIS-XRXCJDGOSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate (CID 101036869) is methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate is COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=C(C=O)C[C@H]12.
What is the InChIKey of methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate?
The InChIKey is RYBWQXGDQMJOIS-XRXCJDGOSA-N. The full InChI is InChI=1S/C23H34O5/c1-14(10-21(26)27-7)8-9-22(5)16(3)19(28-17(4)25)12-23(6)15(2)18(13-24)11-20(22)23/h10,13,16,19-20H,8-9,11-12H2,1-7H3/b14-10+/t16-,19-,20-,22+,23+/m1/s1.
What are the key properties of methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate?
methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(3aR,4R,5S,6R,7aR)-6-acetyloxy-2-formyl-1,4,5,7a-tetramethyl-3a,5,6,7-tetrahydro-3H-inden-4-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 101036869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).