(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one

C21H34O10 — CID 11812348

IUPAC(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one
SMILESCC(=O)[C@@H]1C[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(CO)OC(=O)C[C@@H]12
InChIInChI=1S/C21H34O10/c1-10(24)12-6-11(4-5-21(9-23)13(12)7-15(25)30-21)20(2,3)31-19-18(28)17(27)16(26)14(8-22)29-19/h11-14,16-19,22-23,26-28H,4-9H2,1-3H3/t11-,12+,13+,14-,16-,17+,18-,19+,21+/m1/s1
InChIKeyHIJTUHQXWSDVSN-IBYSJJMLSA-N
MW446.49 g/mol
LogP-1.12
Rot. Bonds6

About (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one

(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one (PubChem CID 11812348) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one
PubChem CID11812348
Molecular FormulaC21H34O10
Molecular Weight446.49 g/mol
Exact Mass446.22
IUPAC Name(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one
SMILESCC(=O)[C@@H]1C[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(CO)OC(=O)C[C@@H]12
InChIInChI=1S/C21H34O10/c1-10(24)12-6-11(4-5-21(9-23)13(12)7-15(25)30-21)20(2,3)31-19-18(28)17(27)16(26)14(8-22)29-19/h11-14,16-19,22-23,26-28H,4-9H2,1-3H3/t11-,12+,13+,14-,16-,17+,18-,19+,21+/m1/s1
InChIKeyHIJTUHQXWSDVSN-IBYSJJMLSA-N
XLogP-1.12
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 5-1.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one with MolForge

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Related Compounds

(3S,3aS,5R,8R,8aR)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
CID 95790052
(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-1,3,3a,4,5,6,7,8a-octahydroazulen-2-one
CID 95566365
10-hydroxy-7-methyl-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-12-oxatricyclo[5.3.2.01,6]dodecan-11-one
CID 72802964
2-[2-(6-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14507481
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11418678
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aR,5S,8S,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163013408
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886405
(2S,3R,4S,5S,6R)-2-[2-[(2S,4aR,6R,8S)-6,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10764483
2-(hydroxymethyl)-6-[2-(10-hydroxy-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-4-yl)propan-2-yloxy]oxane-3,4,5-triol
CID 72821527
(2R,3S,4R,5R,6S)-2-[2-[(2R,4aS,6S,7S,8aS)-6-[(2S,3S,4R,5R,6S)-6-[[(2S,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162895565
[(2S,3R,4R,5R,6S)-6-[2-[(2R,4aS,8S,8aS)-4a,8-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]propan-2-yloxy]-5-acetyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 102097689
2-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanenitrile
CID 5459857

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one?
The IUPAC name of (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one (CID 11812348) is (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one is CC(=O)[C@@H]1C[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(CO)OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one?
The InChIKey is HIJTUHQXWSDVSN-IBYSJJMLSA-N. The full InChI is InChI=1S/C21H34O10/c1-10(24)12-6-11(4-5-21(9-23)13(12)7-15(25)30-21)20(2,3)31-19-18(28)17(27)16(26)14(8-22)29-19/h11-14,16-19,22-23,26-28H,4-9H2,1-3H3/t11-,12+,13+,14-,16-,17+,18-,19+,21+/m1/s1.
What are the key properties of (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one?
(3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one has a molecular weight of 446.49 g/mol, XLogP of -1.12, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,8aR)-4-acetyl-8a-(hydroxymethyl)-6-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8-hexahydro-3H-cyclohepta[b]furan-2-one is sourced from PubChem (CID 11812348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).