7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one

C29H44O3 — CID 162925076

IUPAC7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one
SMILESCOC1=C(C)C(=O)C2=C(OC3(C=C4C(C(C)C)CCC(C)C4CC3)CC2C(C)C)C1(C)C
InChIInChI=1S/C29H44O3/c1-16(2)20-11-10-18(5)21-12-13-29(15-23(20)21)14-22(17(3)4)24-25(30)19(6)26(31-9)28(7,8)27(24)32-29/h15-18,20-22H,10-14H2,1-9H3
InChIKeyVBRJBFPGRNHVMG-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.24
Rot. Bonds3

About 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one

7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one (PubChem CID 162925076) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one.

Molecular Properties

Compound Name7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one
PubChem CID162925076
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one
SMILESCOC1=C(C)C(=O)C2=C(OC3(C=C4C(C(C)C)CCC(C)C4CC3)CC2C(C)C)C1(C)C
InChIInChI=1S/C29H44O3/c1-16(2)20-11-10-18(5)21-12-13-29(15-23(20)21)14-22(17(3)4)24-25(30)19(6)26(31-9)28(7,8)27(24)32-29/h15-18,20-22H,10-14H2,1-9H3
InChIKeyVBRJBFPGRNHVMG-UHFFFAOYSA-N
XLogP7.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one?
The IUPAC name of 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one (CID 162925076) is 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one.
What is the SMILES notation for 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one?
The canonical SMILES for 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one is COC1=C(C)C(=O)C2=C(OC3(C=C4C(C(C)C)CCC(C)C4CC3)CC2C(C)C)C1(C)C.
What is the InChIKey of 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one?
The InChIKey is VBRJBFPGRNHVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O3/c1-16(2)20-11-10-18(5)21-12-13-29(15-23(20)21)14-22(17(3)4)24-25(30)19(6)26(31-9)28(7,8)27(24)32-29/h15-18,20-22H,10-14H2,1-9H3.
What are the key properties of 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one?
7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one has a molecular weight of 440.67 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-methoxy-4,6',8',8'-tetramethyl-1,4'-di(propan-2-yl)spiro[2,3,4,4a,5,6-hexahydro-1H-naphthalene-7,2'-3,4-dihydrochromene]-5'-one is sourced from PubChem (CID 162925076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).