(1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione

C21H26O9 — CID 101450684

IUPAC(1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(C)=C2C(=O)C=C3CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H26O9/c1-9-3-4-11-6-21(30-19(27)10(11)2)12(5-13(23)15(9)21)8-28-20-18(26)17(25)16(24)14(7-22)29-20/h5,11,14,16-18,20,22,24-26H,2-4,6-8H2,1H3/t11-,14-,16-,17+,18-,20-,21+/m1/s1
InChIKeyMUNHAFTZKSJCBN-ADJBLJIQSA-N
MW422.43 g/mol
LogP-0.72
Rot. Bonds4

About (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione

(1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione (PubChem CID 101450684) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione.

Molecular Properties

Compound Name(1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
PubChem CID101450684
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name(1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(C)=C2C(=O)C=C3CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H26O9/c1-9-3-4-11-6-21(30-19(27)10(11)2)12(5-13(23)15(9)21)8-28-20-18(26)17(25)16(24)14(7-22)29-20/h5,11,14,16-18,20,22,24-26H,2-4,6-8H2,1H3/t11-,14-,16-,17+,18-,20-,21+/m1/s1
InChIKeyMUNHAFTZKSJCBN-ADJBLJIQSA-N
XLogP-0.72
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione with MolForge

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Related Compounds

(1S,9R)-2-methyl-10-methylidene-6-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione
CID 163043236
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2-methyl-10-methylidene-4,11-dioxo-12-oxatricyclo[7.3.1.01,5]trideca-2,5-dien-6-yl)methoxy]oxan-3-yl] 2-[(3aR,5R)-3a-hydroxy-8-(hydroxymethyl)-3-methyl-1-oxo-4,5,6,7,8,8a-hexahydroazulen-5-yl]propanoate
CID 100976090
(1S,5R,7R,10R)-2-methyl-11-methylidene-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-6,13-dioxatetracyclo[8.3.1.01,5.05,7]tetradec-2-ene-4,12-dione
CID 163104083
8,8-dimethyl-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
CID 25263061
(2R)-3-hydroxy-2-[(1S)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
CID 124905069
(2S)-3-hydroxy-2-[(1R)-3-methyl-2-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclopent-2-en-1-yl]propanoic acid
CID 124905070
(2R)-2-hydroxy-8,8-dimethyl-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4H-1,4-benzothiazine-3,5-dione
CID 163068292
6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
CID 91704271
(1S,5S,6R)-4,6-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]bicyclo[3.1.1]hept-3-en-2-one
CID 163033841
(3aR,4S,9aR,9bR)-4-hydroxy-6-methyl-3-methylidene-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
CID 11796574
(6R)-3-methyl-6-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclohex-2-en-1-one
CID 162862824
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
The IUPAC name of (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione (CID 101450684) is (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione.
What is the SMILES notation for (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
The canonical SMILES for (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione is C=C1C(=O)O[C@]23C[C@H]1CCC(C)=C2C(=O)C=C3CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
The InChIKey is MUNHAFTZKSJCBN-ADJBLJIQSA-N. The full InChI is InChI=1S/C21H26O9/c1-9-3-4-11-6-21(30-19(27)10(11)2)12(5-13(23)15(9)21)8-28-20-18(26)17(25)16(24)14(7-22)29-20/h5,11,14,16-18,20,22,24-26H,2-4,6-8H2,1H3/t11-,14-,16-,17+,18-,20-,21+/m1/s1.
What are the key properties of (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione?
(1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione has a molecular weight of 422.43 g/mol, XLogP of -0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-methyl-10-methylidene-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12-oxatricyclo[7.3.1.01,5]trideca-2,5-diene-4,11-dione is sourced from PubChem (CID 101450684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).