(2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O6 — CID 162918039

IUPAC(2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C1=C\CC[C@@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C=C/[C@H](C(C)C)CC1
InChIInChI=1S/C21H36O6/c1-13(2)15-8-7-14(3)6-5-10-21(4,11-9-15)27-20-19(25)18(24)17(23)16(12-22)26-20/h6,9,11,13,15-20,22-25H,5,7-8,10,12H2,1-4H3/b11-9+,14-6+/t15-,16-,17-,18+,19-,20+,21-/m1/s1
InChIKeyHZEFDCHHTPMSIO-VBAXGRDKSA-N
MW384.51 g/mol
LogP1.91
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162918039) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162918039
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C1=C\CC[C@@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C=C/[C@H](C(C)C)CC1
InChIInChI=1S/C21H36O6/c1-13(2)15-8-7-14(3)6-5-10-21(4,11-9-15)27-20-19(25)18(24)17(23)16(12-22)26-20/h6,9,11,13,15-20,22-25H,5,7-8,10,12H2,1-4H3/b11-9+,14-6+/t15-,16-,17-,18+,19-,20+,21-/m1/s1
InChIKeyHZEFDCHHTPMSIO-VBAXGRDKSA-N
XLogP1.91
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162918039) is (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C/C1=C\CC[C@@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C=C/[C@H](C(C)C)CC1.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HZEFDCHHTPMSIO-VBAXGRDKSA-N. The full InChI is InChI=1S/C21H36O6/c1-13(2)15-8-7-14(3)6-5-10-21(4,11-9-15)27-20-19(25)18(24)17(23)16(12-22)26-20/h6,9,11,13,15-20,22-25H,5,7-8,10,12H2,1-4H3/b11-9+,14-6+/t15-,16-,17-,18+,19-,20+,21-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 384.51 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(1R,2E,4S,7E)-1,7-dimethyl-4-propan-2-ylcyclodeca-2,7-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162918039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).