(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

C18H32O12 — CID 160933519

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CO)OC(C)(C)O[C@@H]23)O1.OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O6.C6H12O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12;7-2-6(11)5(10)4(9)3(8)1-12-6/h7-9,13H,5-6H2,1-4H3;3-5,7-11H,1-2H2/t7-,8-,9+,12+;3-,4-,5+,6-/m11/s1
InChIKeySTOOVPQNYZSBCU-HGDWBCKASA-N
MW440.44 g/mol
LogP-2.84
Rot. Bonds2

About (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol

(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol (PubChem CID 160933519) has the molecular formula C18H32O12 and a molecular weight of 440.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
PubChem CID160933519
Molecular FormulaC18H32O12
Molecular Weight440.44 g/mol
Exact Mass440.19
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(CO)OC(C)(C)O[C@@H]23)O1.OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O6.C6H12O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12;7-2-6(11)5(10)4(9)3(8)1-12-6/h7-9,13H,5-6H2,1-4H3;3-5,7-11H,1-2H2/t7-,8-,9+,12+;3-,4-,5+,6-/m11/s1
InChIKeySTOOVPQNYZSBCU-HGDWBCKASA-N
XLogP-2.84
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500440.44
LogP ≤ 5-2.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol with MolForge

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Related Compounds

[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402
(4S,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71751872
(3S,4R,5S)-2-(hydroxymethyl)(513C)oxane-2,3,4,5-tetrol
CID 90472720
(2S,3R,4S,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 6971021
(4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 22814148
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262
(1R,2R,6S,7S,8R)-8-(hydroxymethyl)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 139057014
(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7057269
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol (CID 160933519) is (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CO)OC(C)(C)O[C@@H]23)O1.OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
The InChIKey is STOOVPQNYZSBCU-HGDWBCKASA-N. The full InChI is InChI=1S/C12H20O6.C6H12O6/c1-10(2)15-7-5-14-12(6-13)9(8(7)16-10)17-11(3,4)18-12;7-2-6(11)5(10)4(9)3(8)1-12-6/h7-9,13H,5-6H2,1-4H3;3-5,7-11H,1-2H2/t7-,8-,9+,12+;3-,4-,5+,6-/m11/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol?
(2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol has a molecular weight of 440.44 g/mol, XLogP of -2.84, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol is sourced from PubChem (CID 160933519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).