(4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid

C40H50O6 — CID 76899962

IUPAC(4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@]2(C(=O)O)[C@H]1CC1=C(C)C(=O)CC[C@]12C(=O)Oc1ccc3c(c12)C(=O)C[C@H]1C(C)(C)CCC[C@]31C
InChIInChI=1S/C40H50O6/c1-22-10-13-30-36(3,4)16-9-18-39(30,34(43)44)25(22)20-26-23(2)27(41)14-19-40(26)33-29(46-35(40)45)12-11-24-32(33)28(42)21-31-37(5,6)15-8-17-38(24,31)7/h11-12,25,30-31H,1,8-10,13-21H2,2-7H3,(H,43,44)/t25-,30+,31-,38+,39-,40-/m0/s1
InChIKeyYAZHLQYVNCRECK-YJVCQZKESA-N
MW626.83 g/mol
LogP8.45
Rot. Bonds3

About (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid

(4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid (PubChem CID 76899962) has the molecular formula C40H50O6 and a molecular weight of 626.83 g/mol. Its IUPAC name is (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid.

Molecular Properties

Compound Name(4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid
PubChem CID76899962
Molecular FormulaC40H50O6
Molecular Weight626.83 g/mol
Exact Mass626.36
IUPAC Name(4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@]2(C(=O)O)[C@H]1CC1=C(C)C(=O)CC[C@]12C(=O)Oc1ccc3c(c12)C(=O)C[C@H]1C(C)(C)CCC[C@]31C
InChIInChI=1S/C40H50O6/c1-22-10-13-30-36(3,4)16-9-18-39(30,34(43)44)25(22)20-26-23(2)27(41)14-19-40(26)33-29(46-35(40)45)12-11-24-32(33)28(42)21-31-37(5,6)15-8-17-38(24,31)7/h11-12,25,30-31H,1,8-10,13-21H2,2-7H3,(H,43,44)/t25-,30+,31-,38+,39-,40-/m0/s1
InChIKeyYAZHLQYVNCRECK-YJVCQZKESA-N
XLogP8.45
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid with MolForge

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Related Compounds

(3R,6'R,9aS)-1',6,6,9a-tetramethyl-6'-[[(1R,9S,12R)-5,5,9-trimethyl-11-oxo-10-oxatricyclo[7.2.1.01,6]dodecan-12-yl]methyl]spiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,5'-cyclohexene]-2,4-dione
CID 177428549
(5aS,9aS)-3,6,6,9a-tetramethyl-3,5,5a,7,8,9-hexahydronaphtho[2,1-e][1]benzofuran-2,4-dione
CID 134956147
(4aS)-8-bromo-7-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 134962714
(4aR,8aS)-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101029127
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101159547
(4aR,10aR)-8-acetyl-6-hydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 638511
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2,5-dione
CID 147025580
(2R)-3-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
CID 162978665
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
methyl 2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate
CID 585506
2-[2-(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]butanedioic acid
CID 163046740

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid?
The IUPAC name of (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid (CID 76899962) is (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid.
What is the SMILES notation for (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid?
The canonical SMILES for (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid is C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C(=O)O)[C@H]1CC1=C(C)C(=O)CC[C@]12C(=O)Oc1ccc3c(c12)C(=O)C[C@H]1C(C)(C)CCC[C@]31C.
What is the InChIKey of (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid?
The InChIKey is YAZHLQYVNCRECK-YJVCQZKESA-N. The full InChI is InChI=1S/C40H50O6/c1-22-10-13-30-36(3,4)16-9-18-39(30,34(43)44)25(22)20-26-23(2)27(41)14-19-40(26)33-29(46-35(40)45)12-11-24-32(33)28(42)21-31-37(5,6)15-8-17-38(24,31)7/h11-12,25,30-31H,1,8-10,13-21H2,2-7H3,(H,43,44)/t25-,30+,31-,38+,39-,40-/m0/s1.
What are the key properties of (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid?
(4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid has a molecular weight of 626.83 g/mol, XLogP of 8.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-4-[[(3S,5aS,9aS)-2',6,6,9a-tetramethyl-2,3',4-trioxospiro[5a,7,8,9-tetrahydro-5H-naphtho[2,1-e][1]benzofuran-3,6'-cyclohexene]-1'-yl]methyl]-8,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carboxylic acid is sourced from PubChem (CID 76899962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).