(2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

C21H34O10 — CID 10388860

IUPAC(2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCC1(C)[C@@H]2CC=C(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2
InChIInChI=1S/C21H34O10/c1-21(2)10-4-3-9(11(21)5-10)6-28-20-18(27)16(25)15(24)13(31-20)8-30-19-17(26)14(23)12(22)7-29-19/h3,10-20,22-27H,4-8H2,1-2H3/t10-,11-,12+,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyZNYZPDGJGQZDPM-RGKUPXSSSA-N
MW446.49 g/mol
LogP-1.74
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (PubChem CID 10388860) has the molecular formula C21H34O10 and a molecular weight of 446.49 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID10388860
Molecular FormulaC21H34O10
Molecular Weight446.49 g/mol
Exact Mass446.22
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILESCC1(C)[C@@H]2CC=C(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2
InChIInChI=1S/C21H34O10/c1-21(2)10-4-3-9(11(21)5-10)6-28-20-18(27)16(25)15(24)13(31-20)8-30-19-17(26)14(23)12(22)7-29-19/h3,10-20,22-27H,4-8H2,1-2H3/t10-,11-,12+,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1
InChIKeyZNYZPDGJGQZDPM-RGKUPXSSSA-N
XLogP-1.74
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (CID 10388860) is (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is CC1(C)[C@@H]2CC=C(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]1C2.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
The InChIKey is ZNYZPDGJGQZDPM-RGKUPXSSSA-N. The full InChI is InChI=1S/C21H34O10/c1-21(2)10-4-3-9(11(21)5-10)6-28-20-18(27)16(25)15(24)13(31-20)8-30-19-17(26)14(23)12(22)7-29-19/h3,10-20,22-27H,4-8H2,1-2H3/t10-,11-,12+,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol has a molecular weight of 446.49 g/mol, XLogP of -1.74, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol is sourced from PubChem (CID 10388860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).