[(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate

C18H24O5 — CID 122191140

IUPAC[(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate
SMILESC=C(C)CC[C@H](OC(C)=O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O
InChIInChI=1S/C18H24O5/c1-10(2)6-7-16(22-12(4)19)18(5)9-14-13(8-15(18)20)11(3)17(21)23-14/h13-14,16H,1,3,6-9H2,2,4-5H3/t13-,14-,16-,18-/m0/s1
InChIKeyNMUUOBFIFBBGOE-DNUAJFIVSA-N
MW320.39 g/mol
LogP2.74
Rot. Bonds5

About [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate

[(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate (PubChem CID 122191140) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate
PubChem CID122191140
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name[(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate
SMILESC=C(C)CC[C@H](OC(C)=O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O
InChIInChI=1S/C18H24O5/c1-10(2)6-7-16(22-12(4)19)18(5)9-14-13(8-15(18)20)11(3)17(21)23-14/h13-14,16H,1,3,6-9H2,2,4-5H3/t13-,14-,16-,18-/m0/s1
InChIKeyNMUUOBFIFBBGOE-DNUAJFIVSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate?
The IUPAC name of [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate (CID 122191140) is [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate.
What is the SMILES notation for [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate?
The canonical SMILES for [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate is C=C(C)CC[C@H](OC(C)=O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O.
What is the InChIKey of [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate?
The InChIKey is NMUUOBFIFBBGOE-DNUAJFIVSA-N. The full InChI is InChI=1S/C18H24O5/c1-10(2)6-7-16(22-12(4)19)18(5)9-14-13(8-15(18)20)11(3)17(21)23-14/h13-14,16H,1,3,6-9H2,2,4-5H3/t13-,14-,16-,18-/m0/s1.
What are the key properties of [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate?
[(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate has a molecular weight of 320.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,6R,7aS)-6-methyl-3-methylidene-2,5-dioxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]-4-methylpent-4-enyl] acetate is sourced from PubChem (CID 122191140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).