(3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione

C18H20O2 — CID 100946989

IUPAC(3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione
SMILESCC1(C)CC(=O)C[C@@]2(C)C1=CC(=O)[C@H]2c1ccccc1
InChIInChI=1S/C18H20O2/c1-17(2)10-13(19)11-18(3)15(17)9-14(20)16(18)12-7-5-4-6-8-12/h4-9,16H,10-11H2,1-3H3/t16-,18+/m1/s1
InChIKeyYEZFGITXITYKDL-AEFFLSMTSA-N
MW268.36 g/mol
LogP3.67
Rot. Bonds1

About (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione

(3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione (PubChem CID 100946989) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione.

Molecular Properties

Compound Name(3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione
PubChem CID100946989
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione
SMILESCC1(C)CC(=O)C[C@@]2(C)C1=CC(=O)[C@H]2c1ccccc1
InChIInChI=1S/C18H20O2/c1-17(2)10-13(19)11-18(3)15(17)9-14(20)16(18)12-7-5-4-6-8-12/h4-9,16H,10-11H2,1-3H3/t16-,18+/m1/s1
InChIKeyYEZFGITXITYKDL-AEFFLSMTSA-N
XLogP3.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione?
The IUPAC name of (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione (CID 100946989) is (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione.
What is the SMILES notation for (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione?
The canonical SMILES for (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione is CC1(C)CC(=O)C[C@@]2(C)C1=CC(=O)[C@H]2c1ccccc1.
What is the InChIKey of (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione?
The InChIKey is YEZFGITXITYKDL-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H20O2/c1-17(2)10-13(19)11-18(3)15(17)9-14(20)16(18)12-7-5-4-6-8-12/h4-9,16H,10-11H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione?
(3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione has a molecular weight of 268.36 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-3a,7,7-trimethyl-3-phenyl-4,6-dihydro-3H-indene-2,5-dione is sourced from PubChem (CID 100946989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).