2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde

C17H20O3S — CID 89298067

IUPAC2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde
SMILESCC1=C(CSCC=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C17H20O3S/c1-10-8-12-14(13(10)9-21-7-6-18)11(2)17(4-5-17)16(3,20)15(12)19/h6,8,20H,4-5,7,9H2,1-3H3/t16-/m0/s1
InChIKeyPLWMVASIFSFLFD-INIZCTEOSA-N
MW304.41 g/mol
LogP2.61
Rot. Bonds4

About 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde

2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde (PubChem CID 89298067) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde
PubChem CID89298067
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde
SMILESCC1=C(CSCC=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C17H20O3S/c1-10-8-12-14(13(10)9-21-7-6-18)11(2)17(4-5-17)16(3,20)15(12)19/h6,8,20H,4-5,7,9H2,1-3H3/t16-/m0/s1
InChIKeyPLWMVASIFSFLFD-INIZCTEOSA-N
XLogP2.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde?
The IUPAC name of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde (CID 89298067) is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde.
What is the SMILES notation for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde?
The canonical SMILES for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde is CC1=C(CSCC=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde?
The InChIKey is PLWMVASIFSFLFD-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20O3S/c1-10-8-12-14(13(10)9-21-7-6-18)11(2)17(4-5-17)16(3,20)15(12)19/h6,8,20H,4-5,7,9H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde?
2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde has a molecular weight of 304.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetaldehyde is sourced from PubChem (CID 89298067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).