(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol

C20H30O7 — CID 163203587

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol
SMILESC=C(C)[C@H]1C=C2C(=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2C)CC1
InChIInChI=1S/C20H30O7/c1-9(2)11-4-5-12-7-14(16(22)10(3)13(12)6-11)26-20-19(25)18(24)17(23)15(8-21)27-20/h6-7,10-11,14-25H,1,4-5,8H2,2-3H3/t10-,11+,14+,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyIGTDRTJURKLVPF-GXGCKDLESA-N
MW382.45 g/mol
LogP0.02
Rot. Bonds4

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol (PubChem CID 163203587) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol
PubChem CID163203587
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol
SMILESC=C(C)[C@H]1C=C2C(=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2C)CC1
InChIInChI=1S/C20H30O7/c1-9(2)11-4-5-12-7-14(16(22)10(3)13(12)6-11)26-20-19(25)18(24)17(23)15(8-21)27-20/h6-7,10-11,14-25H,1,4-5,8H2,2-3H3/t10-,11+,14+,15+,16+,17+,18-,19+,20+/m0/s1
InChIKeyIGTDRTJURKLVPF-GXGCKDLESA-N
XLogP0.02
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 50.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol (CID 163203587) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol is C=C(C)[C@H]1C=C2C(=C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2C)CC1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol?
The InChIKey is IGTDRTJURKLVPF-GXGCKDLESA-N. The full InChI is InChI=1S/C20H30O7/c1-9(2)11-4-5-12-7-14(16(22)10(3)13(12)6-11)26-20-19(25)18(24)17(23)15(8-21)27-20/h6-7,10-11,14-25H,1,4-5,8H2,2-3H3/t10-,11+,14+,15+,16+,17+,18-,19+,20+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol has a molecular weight of 382.45 g/mol, XLogP of 0.02, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,6R)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-2,3,4,6,7,8-hexahydronaphthalen-2-yl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163203587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).