(3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde

C14H14O3 — CID 134844299

IUPAC(3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde
SMILESC[C@]12CCC(C=O)[C@@]1(O)c1ccccc1C2=O
InChIInChI=1S/C14H14O3/c1-13-7-6-9(8-15)14(13,17)11-5-3-2-4-10(11)12(13)16/h2-5,8-9,17H,6-7H2,1H3/t9?,13-,14-/m1/s1
InChIKeyRUZTZAFZVHRGHI-AVHHSYQXSA-N
MW230.26 g/mol
LogP1.69
Rot. Bonds1

About (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde

(3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde (PubChem CID 134844299) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde.

Molecular Properties

Compound Name(3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde
PubChem CID134844299
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde
SMILESC[C@]12CCC(C=O)[C@@]1(O)c1ccccc1C2=O
InChIInChI=1S/C14H14O3/c1-13-7-6-9(8-15)14(13,17)11-5-3-2-4-10(11)12(13)16/h2-5,8-9,17H,6-7H2,1H3/t9?,13-,14-/m1/s1
InChIKeyRUZTZAFZVHRGHI-AVHHSYQXSA-N
XLogP1.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

PHENINDIONE_met001
CID 74966460
(2R,3R)-3-hydroxy-2-phenyl-2,3-dihydroinden-1-one
CID 44275629
6-fluoro-3-hydroxy-3-methyl-2H-inden-1-one
CID 51002767
4-fluoro-3-hydroxy-3-methyl-2H-inden-1-one
CID 102415197
(1R,3'S)-5'-fluoro-3'-hydroxy-3'-methyl-2-propyl-1,2'-spirobi[indene]-1'-one
CID 139038791
3-hydroxy-3-methyl-2H-inden-1-one
CID 102415201
(2R,3S)-3-hydroxy-2-phenyl-2,3-dihydroinden-1-one
CID 44275159
2,2-Difluoro-3-hydroxy-3-methylinden-1-one
CID 130383047
2,2-Difluoro-3-hydroxy-3-propan-2-ylinden-1-one
CID 140915586
2,2-Difluoro-3-hydroxy-3-(2-methylpropyl)inden-1-one
CID 154678283
(3R)-2-fluoro-3-hydroxy-2,3-dimethylinden-1-one
CID 155058810
5,5-Difluoro-4-hydroxytricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-2-one
CID 162619039

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde?
The IUPAC name of (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde (CID 134844299) is (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde.
What is the SMILES notation for (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde?
The canonical SMILES for (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde is C[C@]12CCC(C=O)[C@@]1(O)c1ccccc1C2=O.
What is the InChIKey of (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde?
The InChIKey is RUZTZAFZVHRGHI-AVHHSYQXSA-N. The full InChI is InChI=1S/C14H14O3/c1-13-7-6-9(8-15)14(13,17)11-5-3-2-4-10(11)12(13)16/h2-5,8-9,17H,6-7H2,1H3/t9?,13-,14-/m1/s1.
What are the key properties of (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde?
(3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde has a molecular weight of 230.26 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8b-hydroxy-3a-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[a]indene-1-carbaldehyde is sourced from PubChem (CID 134844299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).