(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

C21H26O9 — CID 163043236

IUPAC(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
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)=C2C(=O)C=C3C
InChIInChI=1S/C21H26O9/c1-9-5-13(23)15-12(4-3-11-6-21(9,15)30-19(27)10(11)2)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
InChIKeyOGBHHUAQJLETIY-BKGCLLAFSA-N
MW422.43 g/mol
LogP-0.72
Rot. Bonds4

About (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

(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 (PubChem CID 163043236) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163043236
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name(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
SMILESC=C1C(=O)O[C@]23C[C@H]1CCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)=C2C(=O)C=C3C
InChIInChI=1S/C21H26O9/c1-9-5-13(23)15-12(4-3-11-6-21(9,15)30-19(27)10(11)2)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
InChIKeyOGBHHUAQJLETIY-BKGCLLAFSA-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)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(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
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
(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
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163033046
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@]23C[C@H]1CCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)=C2C(=O)C=C3C.
What is the InChIKey of (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?
The InChIKey is OGBHHUAQJLETIY-BKGCLLAFSA-N. The full InChI is InChI=1S/C21H26O9/c1-9-5-13(23)15-12(4-3-11-6-21(9,15)30-19(27)10(11)2)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)-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?
(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 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)-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 is sourced from PubChem (CID 163043236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).