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

C20H30O5 — CID 85250186

IUPAC4-(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
SMILESCC1(CO)CCCC2(C)C3Cc4occc4C(C)(O)C3C(O)C(O)C12
InChIInChI=1S/C20H30O5/c1-18(10-21)6-4-7-19(2)12-9-13-11(5-8-25-13)20(3,24)14(12)15(22)16(23)17(18)19/h5,8,12,14-17,21-24H,4,6-7,9-10H2,1-3H3
InChIKeyQNPNAWLXZOMOPO-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.82
Rot. Bonds1

About 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

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 (PubChem CID 85250186) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID85250186
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-(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
SMILESCC1(CO)CCCC2(C)C3Cc4occc4C(C)(O)C3C(O)C(O)C12
InChIInChI=1S/C20H30O5/c1-18(10-21)6-4-7-19(2)12-9-13-11(5-8-25-13)20(3,24)14(12)15(22)16(23)17(18)19/h5,8,12,14-17,21-24H,4,6-7,9-10H2,1-3H3
InChIKeyQNPNAWLXZOMOPO-UHFFFAOYSA-N
XLogP1.82
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
(6-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl) acetate
CID 56674204
[(1S,4aR,6S,7S,11bS)-4a,6,7-trihydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
CID 78210104
methyl (4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162961826
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
(4R,4aS,5R,6aR,7S,10aR,11aS,11bS)-10a-hydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-5-[(E)-3-phenylprop-2-enoyl]-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CID 102360380
methyl 5,6-diacetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162847442
(4aS,4bR,8R,9R,10aR)-2-ethenyl-8-(hydroxymethyl)-1,4b,8-trimethyl-3,4,4a,5,6,7,8a,9,10,10a-decahydrophenanthren-9-ol
CID 10913743
2-(4-hydroxy-5-methyl-5,6-dihydrocyclopenta[b]furan-4-yl)acetic acid
CID 112715471
(1R,2R,3R,4S,5R,9S,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,3-diol
CID 14890256
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,5-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-6-yl] 3-phenylprop-2-enoate
CID 162874145
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 3009286

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CO)CCCC2(C)C3Cc4occc4C(C)(O)C3C(O)C(O)C12.
What is the InChIKey of 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?
The InChIKey is QNPNAWLXZOMOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-18(10-21)6-4-7-19(2)12-9-13-11(5-8-25-13)20(3,24)14(12)15(22)16(23)17(18)19/h5,8,12,14-17,21-24H,4,6-7,9-10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 350.46 g/mol, XLogP of 1.82, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 85250186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).