(1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one

C16H24O7 — CID 102193498

IUPAC(1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one
SMILESO=C1[C@H]2C[C@@H]3C[C@H](C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C3
InChIInChI=1S/C16H24O7/c17-5-10-12(19)13(20)14(21)16(22-10)23-15-8-2-6-1-7(4-8)11(18)9(15)3-6/h6-10,12-17,19-21H,1-5H2/t6-,7+,8-,9+,10-,12-,13+,14-,15?,16+/m1/s1
InChIKeySEPIJDSTUNXKOF-YNYVOHOASA-N
MW328.36 g/mol
LogP-1.19
Rot. Bonds3

About (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one

(1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one (PubChem CID 102193498) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one.

Molecular Properties

Compound Name(1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one
PubChem CID102193498
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one
SMILESO=C1[C@H]2C[C@@H]3C[C@H](C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C3
InChIInChI=1S/C16H24O7/c17-5-10-12(19)13(20)14(21)16(22-10)23-15-8-2-6-1-7(4-8)11(18)9(15)3-6/h6-10,12-17,19-21H,1-5H2/t6-,7+,8-,9+,10-,12-,13+,14-,15?,16+/m1/s1
InChIKeySEPIJDSTUNXKOF-YNYVOHOASA-N
XLogP-1.19
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(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,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
(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
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90658168
(3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 21121202
(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 67702969

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one?
The IUPAC name of (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one (CID 102193498) is (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one.
What is the SMILES notation for (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one?
The canonical SMILES for (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one is O=C1[C@H]2C[C@@H]3C[C@H](C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C3.
What is the InChIKey of (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one?
The InChIKey is SEPIJDSTUNXKOF-YNYVOHOASA-N. The full InChI is InChI=1S/C16H24O7/c17-5-10-12(19)13(20)14(21)16(22-10)23-15-8-2-6-1-7(4-8)11(18)9(15)3-6/h6-10,12-17,19-21H,1-5H2/t6-,7+,8-,9+,10-,12-,13+,14-,15?,16+/m1/s1.
What are the key properties of (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one?
(1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one has a molecular weight of 328.36 g/mol, XLogP of -1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyadamantan-2-one is sourced from PubChem (CID 102193498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).