(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one

C18H24O4 — CID 162188988

IUPAC(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one
SMILESO=C1CC[C@H]2CC=CC[C@]12O.O=C1CC[C@]2(O)CC=CC[C@@H]12
InChIInChI=1S/2C9H12O2/c10-8-5-4-7-3-1-2-6-9(7,8)11;10-8-4-6-9(11)5-2-1-3-7(8)9/h2*1-2,7,11H,3-6H2/t7-,9-;7-,9+/m10/s1
InChIKeyZQAUTUREFWXGMJ-VWPIVSPUSA-N
MW304.39 g/mol
LogP2.09
Rot. Bonds

About (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one

(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one (PubChem CID 162188988) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one
PubChem CID162188988
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one
SMILESO=C1CC[C@H]2CC=CC[C@]12O.O=C1CC[C@]2(O)CC=CC[C@@H]12
InChIInChI=1S/2C9H12O2/c10-8-5-4-7-3-1-2-6-9(7,8)11;10-8-4-6-9(11)5-2-1-3-7(8)9/h2*1-2,7,11H,3-6H2/t7-,9-;7-,9+/m10/s1
InChIKeyZQAUTUREFWXGMJ-VWPIVSPUSA-N
XLogP2.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one?
The IUPAC name of (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one (CID 162188988) is (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one.
What is the SMILES notation for (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one?
The canonical SMILES for (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one is O=C1CC[C@H]2CC=CC[C@]12O.O=C1CC[C@]2(O)CC=CC[C@@H]12.
What is the InChIKey of (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one?
The InChIKey is ZQAUTUREFWXGMJ-VWPIVSPUSA-N. The full InChI is InChI=1S/2C9H12O2/c10-8-5-4-7-3-1-2-6-9(7,8)11;10-8-4-6-9(11)5-2-1-3-7(8)9/h2*1-2,7,11H,3-6H2/t7-,9-;7-,9+/m10/s1.
What are the key properties of (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one?
(3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a-hydroxy-3,4,7,7a-tetrahydro-2H-inden-1-one;(3aS,7aR)-7a-hydroxy-3,3a,4,7-tetrahydro-2H-inden-1-one is sourced from PubChem (CID 162188988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).