(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C22H37NO7 — CID 99975640

IUPAC(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@@H]12
InChIInChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,22-/m1/s1
InChIKeyOLTZZXRGVSYTGW-MSPAGHCUSA-N
MW427.54 g/mol
LogP-0.33
Rot. Bonds8

About (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 99975640) has the molecular formula C22H37NO7 and a molecular weight of 427.54 g/mol. Its IUPAC name is (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID99975640
Molecular FormulaC22H37NO7
Molecular Weight427.54 g/mol
Exact Mass427.26
IUPAC Name(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@@H]12
InChIInChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,22-/m1/s1
InChIKeyOLTZZXRGVSYTGW-MSPAGHCUSA-N
XLogP-0.33
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one with MolForge

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Related Compounds

(3R,3aS,4aS,8aR,9aR)-3-[[[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 162870282
(3S,3aR,4aS,8aR,9aR)-3-[[2,2-dimethoxyethyl(methyl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11874670
(3S,3aS,4aS,8aR,9aR)-3-[[[(3S,3aS,4aR,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 51704544
(3R,3aR,4aS,8aS,9aR)-3-[[[(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124794614
3-[[(8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl)methyl-hydroxyamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one;hydrate
CID 44662051
(3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 155901300
(3R,3aR,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124867913
(3S,3aS,4aS,8aR,9aR)-3-[[[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-methylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163075492
[[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate
CID 129420188
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(pyrrolidin-1-ium-1-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876877
(3R,3aR,4aS,8aR,9aR)-3-(azepan-1-ium-1-ylmethyl)-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7094541
(3S,3aR,4aR,8aR,9aR)-3-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 99975640) is (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@@H]12.
What is the InChIKey of (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is OLTZZXRGVSYTGW-MSPAGHCUSA-N. The full InChI is InChI=1S/C22H37NO7/c1-12-5-4-6-22(2)8-18-13(7-15(12)22)14(21(29)30-18)9-23(3)10-16(25)19(27)20(28)17(26)11-24/h13-20,24-28H,1,4-11H2,2-3H3/t13-,14-,15+,16-,17-,18-,19-,20-,22-/m1/s1.
What are the key properties of (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 427.54 g/mol, XLogP of -0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[[methyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 99975640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).