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

C16H22O4 — CID 122191593

IUPAC(3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C(C)CC[C@H](O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O
InChIInChI=1S/C16H22O4/c1-9(2)5-6-13(17)16(4)8-12-11(7-14(16)18)10(3)15(19)20-12/h11-13,17H,1,3,5-8H2,2,4H3/t11-,12-,13-,16+/m0/s1
InChIKeyHBIFHKNXEOGXLD-WFGGJUAMSA-N
MW278.35 g/mol
LogP2.17
Rot. Bonds4

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

(3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 122191593) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
PubChem CID122191593
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C(C)CC[C@H](O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O
InChIInChI=1S/C16H22O4/c1-9(2)5-6-13(17)16(4)8-12-11(7-14(16)18)10(3)15(19)20-12/h11-13,17H,1,3,5-8H2,2,4H3/t11-,12-,13-,16+/m0/s1
InChIKeyHBIFHKNXEOGXLD-WFGGJUAMSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (CID 122191593) is (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is C=C(C)CC[C@H](O)[C@@]1(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O.
What is the InChIKey of (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is HBIFHKNXEOGXLD-WFGGJUAMSA-N. The full InChI is InChI=1S/C16H22O4/c1-9(2)5-6-13(17)16(4)8-12-11(7-14(16)18)10(3)15(19)20-12/h11-13,17H,1,3,5-8H2,2,4H3/t11-,12-,13-,16+/m0/s1.
What are the key properties of (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
(3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 278.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-6-[(1S)-1-hydroxy-4-methylpent-4-enyl]-6-methyl-3-methylidene-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 122191593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).