(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C22H38O10 — CID 14682777

IUPAC(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C22H38O10/c1-10-5-7-12(8-6-10)22(3,4)32-21-19(28)17(26)15(24)13(31-21)9-29-20-18(27)16(25)14(23)11(2)30-20/h5,11-21,23-28H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChIKeyJIDXOGPQCVBGSC-BXUICYMCSA-N
MW462.54 g/mol
LogP-0.82
Rot. Bonds6

About (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 14682777) has the molecular formula C22H38O10 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID14682777
Molecular FormulaC22H38O10
Molecular Weight462.54 g/mol
Exact Mass462.25
IUPAC Name(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C22H38O10/c1-10-5-7-12(8-6-10)22(3,4)32-21-19(28)17(26)15(24)13(31-21)9-29-20-18(27)16(25)14(23)11(2)30-20/h5,11-21,23-28H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1
InChIKeyJIDXOGPQCVBGSC-BXUICYMCSA-N
XLogP-0.82
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 5-0.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 14682777) is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is CC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is JIDXOGPQCVBGSC-BXUICYMCSA-N. The full InChI is InChI=1S/C22H38O10/c1-10-5-7-12(8-6-10)22(3,4)32-21-19(28)17(26)15(24)13(31-21)9-29-20-18(27)16(25)14(23)11(2)30-20/h5,11-21,23-28H,6-9H2,1-4H3/t11-,12?,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 462.54 g/mol, XLogP of -0.82, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 14682777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).