(3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

C17H18O — CID 71452244

IUPAC(3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C17H18O/c1-12-7-10-16(18)17-14(8-9-15(12)17)11-13-5-3-2-4-6-13/h2-7,10,14-15,17H,1,8-9,11H2/t14-,15+,17+/m0/s1
InChIKeyIUYPOADQBCMNFT-ZMSDIMECSA-N
MW238.33 g/mol
LogP3.57
Rot. Bonds2

About (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one

(3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (PubChem CID 71452244) has the molecular formula C17H18O and a molecular weight of 238.33 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
PubChem CID71452244
Molecular FormulaC17H18O
Molecular Weight238.33 g/mol
Exact Mass238.14
IUPAC Name(3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
SMILESC=C1C=CC(=O)[C@@H]2[C@H](Cc3ccccc3)CC[C@H]12
InChIInChI=1S/C17H18O/c1-12-7-10-16(18)17-14(8-9-15(12)17)11-13-5-3-2-4-6-13/h2-7,10,14-15,17H,1,8-9,11H2/t14-,15+,17+/m0/s1
InChIKeyIUYPOADQBCMNFT-ZMSDIMECSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one (CID 71452244) is (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is C=C1C=CC(=O)[C@@H]2[C@H](Cc3ccccc3)CC[C@H]12.
What is the InChIKey of (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
The InChIKey is IUYPOADQBCMNFT-ZMSDIMECSA-N. The full InChI is InChI=1S/C17H18O/c1-12-7-10-16(18)17-14(8-9-15(12)17)11-13-5-3-2-4-6-13/h2-7,10,14-15,17H,1,8-9,11H2/t14-,15+,17+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one?
(3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one has a molecular weight of 238.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-benzyl-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 71452244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).