(4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one

C17H16O3 — CID 767354

IUPAC(4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one
SMILESCOC1=C(Cc2ccccc2)C(=O)O[C@H]2C=CC=C[C@H]12
InChIInChI=1S/C17H16O3/c1-19-16-13-9-5-6-10-15(13)20-17(18)14(16)11-12-7-3-2-4-8-12/h2-10,13,15H,11H2,1H3/t13-,15-/m0/s1
InChIKeyUYNKEULYIVASCJ-ZFWWWQNUSA-N
MW268.31 g/mol
LogP2.80
Rot. Bonds3

About (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one

(4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one (PubChem CID 767354) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one.

Molecular Properties

Compound Name(4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one
PubChem CID767354
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one
SMILESCOC1=C(Cc2ccccc2)C(=O)O[C@H]2C=CC=C[C@H]12
InChIInChI=1S/C17H16O3/c1-19-16-13-9-5-6-10-15(13)20-17(18)14(16)11-12-7-3-2-4-8-12/h2-10,13,15H,11H2,1H3/t13-,15-/m0/s1
InChIKeyUYNKEULYIVASCJ-ZFWWWQNUSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-benzyl-3-(2-methoxyphenyl)-4-methyl-2H-furan-5-one
CID 154714231
3-benzyl-4-(bromomethyl)furan-2,5-dione
CID 11254515
3-benzyl-4-methoxy-2-methyl-5-phenylfuran
CID 102384286
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CID 11194569

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one?
The IUPAC name of (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one (CID 767354) is (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one.
What is the SMILES notation for (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one?
The canonical SMILES for (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one is COC1=C(Cc2ccccc2)C(=O)O[C@H]2C=CC=C[C@H]12.
What is the InChIKey of (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one?
The InChIKey is UYNKEULYIVASCJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H16O3/c1-19-16-13-9-5-6-10-15(13)20-17(18)14(16)11-12-7-3-2-4-8-12/h2-10,13,15H,11H2,1H3/t13-,15-/m0/s1.
What are the key properties of (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one?
(4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one has a molecular weight of 268.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-benzyl-4-methoxy-4a,8a-dihydrochromen-2-one is sourced from PubChem (CID 767354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).