1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one

C21H32O7 — CID 102287479

IUPAC1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1(C)C2CC1C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2C
InChIInChI=1S/C21H32O7/c1-10(2)5-12(23)8-21(4)13-7-14(21)15(6-11(13)3)27-20-19(26)18(25)17(24)16(9-22)28-20/h5-6,13-20,22,24-26H,7-9H2,1-4H3/t13?,14?,15?,16-,17-,18+,19-,20-,21?/m1/s1
InChIKeyMCGRKDOAKFPLLT-XNZWAYRBSA-N
MW396.48 g/mol
LogP0.70
Rot. Bonds6

About 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one

1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one (PubChem CID 102287479) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one
PubChem CID102287479
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one
SMILESCC(C)=CC(=O)CC1(C)C2CC1C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2C
InChIInChI=1S/C21H32O7/c1-10(2)5-12(23)8-21(4)13-7-14(21)15(6-11(13)3)27-20-19(26)18(25)17(24)16(9-22)28-20/h5-6,13-20,22,24-26H,7-9H2,1-4H3/t13?,14?,15?,16-,17-,18+,19-,20-,21?/m1/s1
InChIKeyMCGRKDOAKFPLLT-XNZWAYRBSA-N
XLogP0.70
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one with MolForge

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Related Compounds

2-(hydroxymethyl)-6-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]oxane-3,4,5-triol
CID 14239319
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol
CID 163036124
2-[(6-hydroxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163008869
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
4a,6-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099253
(1S,4aR,6S,7R,7aR)-4a,6-dihydroxy-7-methyl-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163099254

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one?
The IUPAC name of 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one (CID 102287479) is 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one?
The canonical SMILES for 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one is CC(C)=CC(=O)CC1(C)C2CC1C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C2C.
What is the InChIKey of 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one?
The InChIKey is MCGRKDOAKFPLLT-XNZWAYRBSA-N. The full InChI is InChI=1S/C21H32O7/c1-10(2)5-12(23)8-21(4)13-7-14(21)15(6-11(13)3)27-20-19(26)18(25)17(24)16(9-22)28-20/h5-6,13-20,22,24-26H,7-9H2,1-4H3/t13?,14?,15?,16-,17-,18+,19-,20-,21?/m1/s1.
What are the key properties of 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one?
1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one has a molecular weight of 396.48 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 102287479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).