(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one

C14H12O — CID 7057091

IUPAC(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one
SMILESO=C1c2ccccc2C[C@H]2C=CC=C[C@@H]12
InChIInChI=1S/C14H12O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8,10,12H,9H2/t10-,12-/m1/s1
InChIKeyIOOPLVJTQNZFSP-ZYHUDNBSSA-N
MW196.25 g/mol
LogP2.78
Rot. Bonds

About (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one

(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one (PubChem CID 7057091) has the molecular formula C14H12O and a molecular weight of 196.25 g/mol. Its IUPAC name is (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one.

Molecular Properties

Compound Name(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one
PubChem CID7057091
Molecular FormulaC14H12O
Molecular Weight196.25 g/mol
Exact Mass196.09
IUPAC Name(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one
SMILESO=C1c2ccccc2C[C@H]2C=CC=C[C@@H]12
InChIInChI=1S/C14H12O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8,10,12H,9H2/t10-,12-/m1/s1
InChIKeyIOOPLVJTQNZFSP-ZYHUDNBSSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one?
The IUPAC name of (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one (CID 7057091) is (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one.
What is the SMILES notation for (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one?
The canonical SMILES for (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one is O=C1c2ccccc2C[C@H]2C=CC=C[C@@H]12.
What is the InChIKey of (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one?
The InChIKey is IOOPLVJTQNZFSP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H12O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8,10,12H,9H2/t10-,12-/m1/s1.
What are the key properties of (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one?
(4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one has a molecular weight of 196.25 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-9a,10-dihydro-4aH-anthracen-9-one is sourced from PubChem (CID 7057091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).