(3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one

C16H24O4 — CID 11659177

IUPAC(3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C[C@H]2OC(=O)C[C@H]2C=C1[C@@H](C)CCCOCOC
InChIInChI=1S/C16H24O4/c1-11(5-4-6-19-10-18-3)14-8-13-9-16(17)20-15(13)7-12(14)2/h8,11,13,15H,2,4-7,9-10H2,1,3H3/t11-,13+,15+/m0/s1
InChIKeyKOHUMRIKKBWOGS-NJZAAPMLSA-N
MW280.36 g/mol
LogP2.84
Rot. Bonds7

About (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 11659177) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID11659177
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C[C@H]2OC(=O)C[C@H]2C=C1[C@@H](C)CCCOCOC
InChIInChI=1S/C16H24O4/c1-11(5-4-6-19-10-18-3)14-8-13-9-16(17)20-15(13)7-12(14)2/h8,11,13,15H,2,4-7,9-10H2,1,3H3/t11-,13+,15+/m0/s1
InChIKeyKOHUMRIKKBWOGS-NJZAAPMLSA-N
XLogP2.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one (CID 11659177) is (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one is C=C1C[C@H]2OC(=O)C[C@H]2C=C1[C@@H](C)CCCOCOC.
What is the InChIKey of (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is KOHUMRIKKBWOGS-NJZAAPMLSA-N. The full InChI is InChI=1S/C16H24O4/c1-11(5-4-6-19-10-18-3)14-8-13-9-16(17)20-15(13)7-12(14)2/h8,11,13,15H,2,4-7,9-10H2,1,3H3/t11-,13+,15+/m0/s1.
What are the key properties of (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 280.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[(2S)-5-(methoxymethoxy)pentan-2-yl]-6-methylidene-3,3a,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 11659177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).