(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

C21H26O10 — CID 163104083

IUPAC(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
SMILESC=C1C(=O)O[C@]23C[C@H]1CC[C@]1(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@@]12C(=O)C=C3C
InChIInChI=1S/C21H26O10/c1-9-5-13(23)21-19(31-21,4-3-11-6-20(9,21)30-17(27)10(11)2)8-28-18-16(26)15(25)14(24)12(7-22)29-18/h5,11-12,14-16,18,22,24-26H,2-4,6-8H2,1H3/t11-,12-,14-,15+,16-,18-,19-,20+,21+/m1/s1
InChIKeyGBOALAPFIIYRMB-JUPGDIBASA-N
MW438.43 g/mol
LogP-1.51
Rot. Bonds4

About (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

(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 (PubChem CID 163104083) has the molecular formula C21H26O10 and a molecular weight of 438.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163104083
Molecular FormulaC21H26O10
Molecular Weight438.43 g/mol
Exact Mass438.15
IUPAC Name(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
SMILESC=C1C(=O)O[C@]23C[C@H]1CC[C@]1(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@@]12C(=O)C=C3C
InChIInChI=1S/C21H26O10/c1-9-5-13(23)21-19(31-21,4-3-11-6-20(9,21)30-17(27)10(11)2)8-28-18-16(26)15(25)14(24)12(7-22)29-18/h5,11-12,14-16,18,22,24-26H,2-4,6-8H2,1H3/t11-,12-,14-,15+,16-,18-,19-,20+,21+/m1/s1
InChIKeyGBOALAPFIIYRMB-JUPGDIBASA-N
XLogP-1.51
TPSA155.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
(3R,5S,6R)-3-[(2R)-2-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 163086852
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,12S)-10-hydroxy-5,9-dimethyl-13-methylidene-14-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 162961732
[(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
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 11546034
(4aS,8S,8aR,9aS)-3,8a-dimethyl-5-methylidene-8-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 15939630
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]oxane-3,4,5-triol
CID 11143791
(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
(2R,3S,4S,5R)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 102214945

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@]23C[C@H]1CC[C@]1(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@@]12C(=O)C=C3C.
What is the InChIKey of (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?
The InChIKey is GBOALAPFIIYRMB-JUPGDIBASA-N. The full InChI is InChI=1S/C21H26O10/c1-9-5-13(23)21-19(31-21,4-3-11-6-20(9,21)30-17(27)10(11)2)8-28-18-16(26)15(25)14(24)12(7-22)29-18/h5,11-12,14-16,18,22,24-26H,2-4,6-8H2,1H3/t11-,12-,14-,15+,16-,18-,19-,20+,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.43 g/mol, XLogP of -1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163104083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).