(3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

C17H17FO2 — CID 71454054

IUPAC(3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(O)c(F)c3)CC[C@H]12
InChIInChI=1S/C17H17FO2/c1-10-2-6-16(20)17-12(4-5-13(10)17)8-11-3-7-15(19)14(18)9-11/h2-3,6-7,9,12-13,17,19H,1,4-5,8H2/t12-,13+,17+/m0/s1
InChIKeyBBKLQYYMZQHOBN-OGHNNQOOSA-N
MW272.32 g/mol
LogP3.41
Rot. Bonds2

About (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

(3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (PubChem CID 71454054) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
PubChem CID71454054
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(O)c(F)c3)CC[C@H]12
InChIInChI=1S/C17H17FO2/c1-10-2-6-16(20)17-12(4-5-13(10)17)8-11-3-7-15(19)14(18)9-11/h2-3,6-7,9,12-13,17,19H,1,4-5,8H2/t12-,13+,17+/m0/s1
InChIKeyBBKLQYYMZQHOBN-OGHNNQOOSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (CID 71454054) is (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccc(O)c(F)c3)CC[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The InChIKey is BBKLQYYMZQHOBN-OGHNNQOOSA-N. The full InChI is InChI=1S/C17H17FO2/c1-10-2-6-16(20)17-12(4-5-13(10)17)8-11-3-7-15(19)14(18)9-11/h2-3,6-7,9,12-13,17,19H,1,4-5,8H2/t12-,13+,17+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
(3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one has a molecular weight of 272.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-[(3-fluoro-4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 71454054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).