(1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one

C29H44O3 — CID 132991391

IUPAC(1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one
SMILESCOC1=C(C)C2=C(C(=O)C1(C)C)[C@@H](C(C)C)C[C@@]1(CC/C=C(\C)CC[C@@H]3[C@@H]1CC3(C)C)O2
InChIInChI=1S/C29H44O3/c1-17(2)20-15-29(14-10-11-18(3)12-13-21-22(29)16-27(21,5)6)32-24-19(4)26(31-9)28(7,8)25(30)23(20)24/h11,17,20-22H,10,12-16H2,1-9H3/b18-11+/t20-,21-,22+,29-/m1/s1
InChIKeyQRGTYZULVKDKCR-ZMENZXSCSA-N
MW440.67 g/mol
LogP7.38
Rot. Bonds2

About (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one

(1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one (PubChem CID 132991391) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one.

Molecular Properties

Compound Name(1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one
PubChem CID132991391
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one
SMILESCOC1=C(C)C2=C(C(=O)C1(C)C)[C@@H](C(C)C)C[C@@]1(CC/C=C(\C)CC[C@@H]3[C@@H]1CC3(C)C)O2
InChIInChI=1S/C29H44O3/c1-17(2)20-15-29(14-10-11-18(3)12-13-21-22(29)16-27(21,5)6)32-24-19(4)26(31-9)28(7,8)25(30)23(20)24/h11,17,20-22H,10,12-16H2,1-9H3/b18-11+/t20-,21-,22+,29-/m1/s1
InChIKeyQRGTYZULVKDKCR-ZMENZXSCSA-N
XLogP7.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one?
The IUPAC name of (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one (CID 132991391) is (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one.
What is the SMILES notation for (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one?
The canonical SMILES for (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one is COC1=C(C)C2=C(C(=O)C1(C)C)[C@@H](C(C)C)C[C@@]1(CC/C=C(\C)CC[C@@H]3[C@@H]1CC3(C)C)O2.
What is the InChIKey of (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one?
The InChIKey is QRGTYZULVKDKCR-ZMENZXSCSA-N. The full InChI is InChI=1S/C29H44O3/c1-17(2)20-15-29(14-10-11-18(3)12-13-21-22(29)16-27(21,5)6)32-24-19(4)26(31-9)28(7,8)25(30)23(20)24/h11,17,20-22H,10,12-16H2,1-9H3/b18-11+/t20-,21-,22+,29-/m1/s1.
What are the key properties of (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one?
(1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one has a molecular weight of 440.67 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,4R,4'E,9'S)-7-methoxy-4',6,6,8,11',11'-hexamethyl-4-propan-2-ylspiro[3,4-dihydrochromene-2,8'-bicyclo[7.2.0]undec-4-ene]-5-one is sourced from PubChem (CID 132991391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).