(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol

C16H26O7 — CID 163036124

IUPAC(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol
SMILESCC1(C)[C@@H]2C[C@H]1[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C2CO
InChIInChI=1S/C16H26O7/c1-16(2)8-4-9(16)10(3-7(8)5-17)22-15-14(21)13(20)12(19)11(6-18)23-15/h3,8-15,17-21H,4-6H2,1-2H3/t8-,9+,10-,11+,12+,13-,14+,15+/m1/s1
InChIKeyJEQIDQCYBGSUNF-RGMJYHBDSA-N
MW330.38 g/mol
LogP-1.23
Rot. Bonds4

About (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol (PubChem CID 163036124) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol
PubChem CID163036124
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol
SMILESCC1(C)[C@@H]2C[C@H]1[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C2CO
InChIInChI=1S/C16H26O7/c1-16(2)8-4-9(16)10(3-7(8)5-17)22-15-14(21)13(20)12(19)11(6-18)23-15/h3,8-15,17-21H,4-6H2,1-2H3/t8-,9+,10-,11+,12+,13-,14+,15+/m1/s1
InChIKeyJEQIDQCYBGSUNF-RGMJYHBDSA-N
XLogP-1.23
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-[(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)oxy]oxane-3,4,5-triol
CID 14239319
1-[2,6-dimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-bicyclo[3.1.1]hept-2-enyl]-4-methylpent-3-en-2-one
CID 102287479
(3R,4S,5S,6R)-2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68982615
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol (CID 163036124) is (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol is CC1(C)[C@@H]2C[C@H]1[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C=C2CO.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol?
The InChIKey is JEQIDQCYBGSUNF-RGMJYHBDSA-N. The full InChI is InChI=1S/C16H26O7/c1-16(2)8-4-9(16)10(3-7(8)5-17)22-15-14(21)13(20)12(19)11(6-18)23-15/h3,8-15,17-21H,4-6H2,1-2H3/t8-,9+,10-,11+,12+,13-,14+,15+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol has a molecular weight of 330.38 g/mol, XLogP of -1.23, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(1R,2R,5S)-4-(hydroxymethyl)-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 163036124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).