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

C17H18O2 — CID 71450423

IUPAC(3S,3aR,7aS)-3-[(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)cc3)CC[C@H]12
InChIInChI=1S/C17H18O2/c1-11-2-9-16(19)17-13(5-8-15(11)17)10-12-3-6-14(18)7-4-12/h2-4,6-7,9,13,15,17-18H,1,5,8,10H2/t13-,15+,17+/m0/s1
InChIKeyWJIXZWNXPXLXMO-YSVLISHTSA-N
MW254.33 g/mol
LogP3.27
Rot. Bonds2

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

(3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (PubChem CID 71450423) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
PubChem CID71450423
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name(3S,3aR,7aS)-3-[(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)cc3)CC[C@H]12
InChIInChI=1S/C17H18O2/c1-11-2-9-16(19)17-13(5-8-15(11)17)10-12-3-6-14(18)7-4-12/h2-4,6-7,9,13,15,17-18H,1,5,8,10H2/t13-,15+,17+/m0/s1
InChIKeyWJIXZWNXPXLXMO-YSVLISHTSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.27
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-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (CID 71450423) is (3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aS)-3-[(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)cc3)CC[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The InChIKey is WJIXZWNXPXLXMO-YSVLISHTSA-N. The full InChI is InChI=1S/C17H18O2/c1-11-2-9-16(19)17-13(5-8-15(11)17)10-12-3-6-14(18)7-4-12/h2-4,6-7,9,13,15,17-18H,1,5,8,10H2/t13-,15+,17+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
(3S,3aR,7aS)-3-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one has a molecular weight of 254.33 g/mol, XLogP of 3.27, 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-[(4-hydroxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 71450423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).