(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol

C21H36O10 — CID 11080819

IUPAC(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H36O10/c1-11-4-6-12(7-5-11)20(2,3)31-18-16(25)15(24)14(23)13(30-18)8-28-19-17(26)21(27,9-22)10-29-19/h4,12-19,22-27H,5-10H2,1-3H3/t12-,13-,14-,15+,16-,17+,18+,19-,21-/m1/s1
InChIKeyVROIUNJUJCGOKI-YHLHEMTLSA-N
MW448.51 g/mol
LogP-1.21
Rot. Bonds7

About (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol (PubChem CID 11080819) has the molecular formula C21H36O10 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
PubChem CID11080819
Molecular FormulaC21H36O10
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILESCC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H36O10/c1-11-4-6-12(7-5-11)20(2,3)31-18-16(25)15(24)14(23)13(30-18)8-28-19-17(26)21(27,9-22)10-29-19/h4,12-19,22-27H,5-10H2,1-3H3/t12-,13-,14-,15+,16-,17+,18+,19-,21-/m1/s1
InChIKeyVROIUNJUJCGOKI-YHLHEMTLSA-N
XLogP-1.21
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol (CID 11080819) is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol is CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
The InChIKey is VROIUNJUJCGOKI-YHLHEMTLSA-N. The full InChI is InChI=1S/C21H36O10/c1-11-4-6-12(7-5-11)20(2,3)31-18-16(25)15(24)14(23)13(30-18)8-28-19-17(26)21(27,9-22)10-29-19/h4,12-19,22-27H,5-10H2,1-3H3/t12-,13-,14-,15+,16-,17+,18+,19-,21-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol has a molecular weight of 448.51 g/mol, XLogP of -1.21, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxane-3,4,5-triol is sourced from PubChem (CID 11080819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).