(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one

C21H32O8 — CID 58178411

IUPAC(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one
SMILESC=C1OC2C3CC(=O)CC(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]3(C)CC[C@H]2C1C
InChIInChI=1S/C21H32O8/c1-9-10(2)27-19-12(9)4-5-21(3)13(19)6-11(23)7-15(21)29-20-18(26)17(25)16(24)14(8-22)28-20/h9,12-20,22,24-26H,2,4-8H2,1,3H3/t9?,12-,13?,14-,15?,16-,17+,18-,19?,20+,21+/m0/s1
InChIKeyYKVLOJYOCPZDFD-NALLUSKUSA-N
MW412.48 g/mol
LogP0.12
Rot. Bonds3

About (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one

(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one (PubChem CID 58178411) has the molecular formula C21H32O8 and a molecular weight of 412.48 g/mol. Its IUPAC name is (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one.

Molecular Properties

Compound Name(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one
PubChem CID58178411
Molecular FormulaC21H32O8
Molecular Weight412.48 g/mol
Exact Mass412.21
IUPAC Name(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one
SMILESC=C1OC2C3CC(=O)CC(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]3(C)CC[C@H]2C1C
InChIInChI=1S/C21H32O8/c1-9-10(2)27-19-12(9)4-5-21(3)13(19)6-11(23)7-15(21)29-20-18(26)17(25)16(24)14(8-22)28-20/h9,12-20,22,24-26H,2,4-8H2,1,3H3/t9?,12-,13?,14-,15?,16-,17+,18-,19?,20+,21+/m0/s1
InChIKeyYKVLOJYOCPZDFD-NALLUSKUSA-N
XLogP0.12
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,6R,9S,9aR,9bS)-3,6,9a-trimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 46223445
3,6,9a-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,6a,7,8,9,9b-decahydroazuleno[4,5-b]furan-2-one
CID 75154103
(3aS,5aR,6R,9aS,9bS)-5a-methyl-3,9-dimethylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163067342
6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163070538
(3R,4S,5S,6R)-2-[[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20811356
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 15939630
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 11546034
(4S,4aR,6S,7R,7aS)-7-hydroxy-4,7-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-4H-cyclopenta[b]pyran-3-one
CID 163008140
(1R,2S,3S,5S,6S,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one
CID 44559639
(3R,4S,4aR,5S)-3-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 45359171
(3aS,5aR,8R,9aR,9bS)-5a-methyl-3,9-dimethylidene-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 162988908
6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596

Frequently Asked Questions

What is the IUPAC name of (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one?
The IUPAC name of (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one (CID 58178411) is (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one.
What is the SMILES notation for (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one?
The canonical SMILES for (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one is C=C1OC2C3CC(=O)CC(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]3(C)CC[C@H]2C1C.
What is the InChIKey of (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one?
The InChIKey is YKVLOJYOCPZDFD-NALLUSKUSA-N. The full InChI is InChI=1S/C21H32O8/c1-9-10(2)27-19-12(9)4-5-21(3)13(19)6-11(23)7-15(21)29-20-18(26)17(25)16(24)14(8-22)28-20/h9,12-20,22,24-26H,2,4-8H2,1,3H3/t9?,12-,13?,14-,15?,16-,17+,18-,19?,20+,21+/m0/s1.
What are the key properties of (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one?
(3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one has a molecular weight of 412.48 g/mol, XLogP of 0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR)-3,5a-dimethyl-2-methylidene-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6,7,9,9a,9b-octahydro-3H-benzo[g][1]benzofuran-8-one is sourced from PubChem (CID 58178411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).