(1S,4R,4'R,4aR,7S)-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 139050564

IUPAC(1S,4R,4'R,4aR,7S)-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
SMILESCOC1=C(C)C(=O)C2=C(O[C@]3(C=C4[C@H](C(C)C)CC[C@@H](C)[C@H]4CC3)C[C@@H]2C(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/t18-,20+,21-,22-,29+/m1/s1
InChIKeyVBRJBFPGRNHVMG-XZIIXWOLSA-N
MW440.67 g/mol
LogP7.24
Rot. Bonds3

About (1S,4R,4'R,4aR,7S)-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

(1S,4R,4'R,4aR,7S)-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 139050564) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1S,4R,4'R,4aR,7S)-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 Name(1S,4R,4'R,4aR,7S)-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 CID139050564
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name(1S,4R,4'R,4aR,7S)-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
SMILESCOC1=C(C)C(=O)C2=C(O[C@]3(C=C4[C@H](C(C)C)CC[C@@H](C)[C@H]4CC3)C[C@@H]2C(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/t18-,20+,21-,22-,29+/m1/s1
InChIKeyVBRJBFPGRNHVMG-XZIIXWOLSA-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 (1S,4R,4'R,4aR,7S)-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 (1S,4R,4'R,4aR,7S)-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 (1S,4R,4'R,4aR,7S)-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 139050564) is (1S,4R,4'R,4aR,7S)-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 (1S,4R,4'R,4aR,7S)-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 (1S,4R,4'R,4aR,7S)-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(O[C@]3(C=C4[C@H](C(C)C)CC[C@@H](C)[C@H]4CC3)C[C@@H]2C(C)C)C1(C)C.
What is the InChIKey of (1S,4R,4'R,4aR,7S)-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-XZIIXWOLSA-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/t18-,20+,21-,22-,29+/m1/s1.
What are the key properties of (1S,4R,4'R,4aR,7S)-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?
(1S,4R,4'R,4aR,7S)-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 (1S,4R,4'R,4aR,7S)-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 139050564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).