6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one

C20H30O2 — CID 73199958

IUPAC6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one
SMILESCC(C)C1=CC(=O)C2(C)CCC(C)C3(C=CC(C)(O)CC3)C12
InChIInChI=1S/C20H30O2/c1-13(2)15-12-16(21)19(5)7-6-14(3)20(17(15)19)10-8-18(4,22)9-11-20/h8,10,12-14,17,22H,6-7,9,11H2,1-5H3
InChIKeyDHFSZFPDRAAZAV-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one

6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one (PubChem CID 73199958) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one.

Molecular Properties

Compound Name6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one
PubChem CID73199958
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one
SMILESCC(C)C1=CC(=O)C2(C)CCC(C)C3(C=CC(C)(O)CC3)C12
InChIInChI=1S/C20H30O2/c1-13(2)15-12-16(21)19(5)7-6-14(3)20(17(15)19)10-8-18(4,22)9-11-20/h8,10,12-14,17,22H,6-7,9,11H2,1-5H3
InChIKeyDHFSZFPDRAAZAV-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one?
The IUPAC name of 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one (CID 73199958) is 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one.
What is the SMILES notation for 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one?
The canonical SMILES for 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one is CC(C)C1=CC(=O)C2(C)CCC(C)C3(C=CC(C)(O)CC3)C12.
What is the InChIKey of 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one?
The InChIKey is DHFSZFPDRAAZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)15-12-16(21)19(5)7-6-14(3)20(17(15)19)10-8-18(4,22)9-11-20/h8,10,12-14,17,22H,6-7,9,11H2,1-5H3.
What are the key properties of 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one?
6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-hydroxy-5,6',7a-trimethyl-3-propan-2-ylspiro[3a,5,6,7-tetrahydroindene-4,3'-cyclohexene]-1-one is sourced from PubChem (CID 73199958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).