(1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione

C25H38O3 — CID 132576373

IUPAC(1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione
SMILESCC(C)C[C@H]1C[C@]2(CC[C@]3(C(C)C)C[C@H]23)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C25H38O3/c1-14(2)11-16-12-25(10-9-24(15(3)4)13-17(24)25)28-20-18(16)19(26)22(5,6)21(27)23(20,7)8/h14-17H,9-13H2,1-8H3/t16-,17-,24+,25-/m0/s1
InChIKeyAWVVHJNYLKQUAI-SBWJZRSDSA-N
MW386.58 g/mol
LogP5.72
Rot. Bonds3

About (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione

(1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione (PubChem CID 132576373) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione.

Molecular Properties

Compound Name(1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione
PubChem CID132576373
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione
SMILESCC(C)C[C@H]1C[C@]2(CC[C@]3(C(C)C)C[C@H]23)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C25H38O3/c1-14(2)11-16-12-25(10-9-24(15(3)4)13-17(24)25)28-20-18(16)19(26)22(5,6)21(27)23(20,7)8/h14-17H,9-13H2,1-8H3/t16-,17-,24+,25-/m0/s1
InChIKeyAWVVHJNYLKQUAI-SBWJZRSDSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione?
The IUPAC name of (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione (CID 132576373) is (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione.
What is the SMILES notation for (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione?
The canonical SMILES for (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione is CC(C)C[C@H]1C[C@]2(CC[C@]3(C(C)C)C[C@H]23)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C.
What is the InChIKey of (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione?
The InChIKey is AWVVHJNYLKQUAI-SBWJZRSDSA-N. The full InChI is InChI=1S/C25H38O3/c1-14(2)11-16-12-25(10-9-24(15(3)4)13-17(24)25)28-20-18(16)19(26)22(5,6)21(27)23(20,7)8/h14-17H,9-13H2,1-8H3/t16-,17-,24+,25-/m0/s1.
What are the key properties of (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione?
(1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione has a molecular weight of 386.58 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,4S,5'S)-6,6,8,8-tetramethyl-4-(2-methylpropyl)-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-5,7-dione is sourced from PubChem (CID 132576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).