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

C21H34O9 — CID 72802964

IUPAC10-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
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC23C(=O)OC(C)(CCC2O)C3C1
InChIInChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3
InChIKeyZJKAPNQKNPVKFU-UHFFFAOYSA-N
MW430.49 g/mol
LogP-0.55
Rot. Bonds4

About 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

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 (PubChem CID 72802964) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID72802964
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name10-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
SMILESCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC23C(=O)OC(C)(CCC2O)C3C1
InChIInChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3
InChIKeyZJKAPNQKNPVKFU-UHFFFAOYSA-N
XLogP-0.55
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

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
(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
(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
(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
(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
(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
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-[(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
2-[[4-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85259863
(2R,3R,4S,5S,6R)-2-[[(1S,3R,4R,4aS,6R,8aS)-3,4-dihydroxy-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24799334
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC23C(=O)OC(C)(CCC2O)C3C1.
What is the InChIKey of 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?
The InChIKey is ZJKAPNQKNPVKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O9/c1-19(2,29-17-16(26)15(25)14(24)11(9-22)28-17)10-4-7-21-12(8-10)20(3,30-18(21)27)6-5-13(21)23/h10-17,22-26H,4-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 430.49 g/mol, XLogP of -0.55, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72802964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).