4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

C20H26O4 — CID 163071150

IUPAC4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
SMILESC=C1c2ccoc2CC2C1CCC1C(CO)(C(=O)O)CCCC21C
InChIInChI=1S/C20H26O4/c1-12-13-4-5-17-19(2,7-3-8-20(17,11-21)18(22)23)15(13)10-16-14(12)6-9-24-16/h6,9,13,15,17,21H,1,3-5,7-8,10-11H2,2H3,(H,22,23)
InChIKeyQIHOKLBFXIBNNW-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.74
Rot. Bonds2

About 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid

4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid (PubChem CID 163071150) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
PubChem CID163071150
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
SMILESC=C1c2ccoc2CC2C1CCC1C(CO)(C(=O)O)CCCC21C
InChIInChI=1S/C20H26O4/c1-12-13-4-5-17-19(2,7-3-8-20(17,11-21)18(22)23)15(13)10-16-14(12)6-9-24-16/h6,9,13,15,17,21H,1,3-5,7-8,10-11H2,2H3,(H,22,23)
InChIKeyQIHOKLBFXIBNNW-UHFFFAOYSA-N
XLogP3.74
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,4aR,5S,6R,6aR,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 10457606
(5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl) acetate
CID 162918789
[(4R,4aS,5R,6aR,11aR,11bR)-4-[[(1R)-cyclohexa-2,4-diene-1-carbonyl]oxymethyl]-4a-hydroxy-4,11b-dimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] benzoate
CID 163094731
(4aS,6aR,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran
CID 162975531
4-(hydroxymethyl)-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5,6,7-triol
CID 85250186
(1S,4S,5R,9S,10R,13R)-9-methyl-14-methylidene-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162966857
(1R,4aR,4bR)-1-ethyl-4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 67303501
2-(hydroxymethyl)bicyclo[4.1.0]heptane-2-carboxylic acid
CID 167305094
(3aR,5aS,6R,9aS,9bS,11aS)-6,9a-dimethyl-1-methylidene-2-oxo-3a,5,5a,7,8,9,9b,10,11,11a-decahydronaphtho[1,2-g][1]benzofuran-6-carboxylic acid
CID 170988439
(1S,4aR,5S,8aR)-5-[2-(furan-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 25067104
3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 113315450
9-methyl-5-(2-methylbut-2-enoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162974198

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?
The IUPAC name of 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid (CID 163071150) is 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid.
What is the SMILES notation for 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?
The canonical SMILES for 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid is C=C1c2ccoc2CC2C1CCC1C(CO)(C(=O)O)CCCC21C.
What is the InChIKey of 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?
The InChIKey is QIHOKLBFXIBNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-13-4-5-17-19(2,7-3-8-20(17,11-21)18(22)23)15(13)10-16-14(12)6-9-24-16/h6,9,13,15,17,21H,1,3-5,7-8,10-11H2,2H3,(H,22,23).
What are the key properties of 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid?
4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-11b-methyl-7-methylidene-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid is sourced from PubChem (CID 163071150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).