(1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol

C10H18O3 — CID 177073209

IUPAC(1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILES[2H]C1([2H])O[C@@H]2O[C@H]1[C@@H](C)[C@@H](C(C)C)[C@@H]2O
InChIInChI=1S/C10H18O3/c1-5(2)8-6(3)7-4-12-10(13-7)9(8)11/h5-11H,4H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1/i4D2
InChIKeyJFVALMUUHUZNFV-SLQYEEALSA-N
MW188.26 g/mol
LogP1.01
Rot. Bonds1

About (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol

(1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol (PubChem CID 177073209) has the molecular formula C10H18O3 and a molecular weight of 188.26 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol.

Molecular Properties

Compound Name(1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
PubChem CID177073209
Molecular FormulaC10H18O3
Molecular Weight188.26 g/mol
Exact Mass188.14
IUPAC Name(1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
SMILES[2H]C1([2H])O[C@@H]2O[C@H]1[C@@H](C)[C@@H](C(C)C)[C@@H]2O
InChIInChI=1S/C10H18O3/c1-5(2)8-6(3)7-4-12-10(13-7)9(8)11/h5-11H,4H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1/i4D2
InChIKeyJFVALMUUHUZNFV-SLQYEEALSA-N
XLogP1.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,3R,4R,5S,7R)-4,7-dimethyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073132
(1S,2S,3R,4S,5R)-2,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 131176478
(1S,3S,4S,5R,7S)-7-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073250
2-propan-2-yl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 171620800
(1R,2R,3R,4S,5S)-2-methyl-4-tri(propan-2-yl)silyloxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 10969136
(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801
(1S,3R,4S,5R)-3-propan-2-ylspiro[6,8-dioxabicyclo[3.2.1]octane-2,1'-cyclopropane]-4-ol
CID 177073149
(1S,2R,4S,5R)-6-propan-2-ylcyclohexane-1,2,3,4,5-pentol
CID 171442655
(1R,2S,3R,4S,5R)-4-iodo-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 126969579
3-propan-2-yl-2,6-dioxabicyclo[3.1.0]hexane
CID 163523755
3,4-dihydroxy-6-methyl-5-propan-2-yloxane-2-carboxylic acid
CID 159983646
4-methyl-2-propan-2-yloxane-3,5-diol
CID 76796357

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The IUPAC name of (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol (CID 177073209) is (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol.
What is the SMILES notation for (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The canonical SMILES for (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol is [2H]C1([2H])O[C@@H]2O[C@H]1[C@@H](C)[C@@H](C(C)C)[C@@H]2O.
What is the InChIKey of (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
The InChIKey is JFVALMUUHUZNFV-SLQYEEALSA-N. The full InChI is InChI=1S/C10H18O3/c1-5(2)8-6(3)7-4-12-10(13-7)9(8)11/h5-11H,4H2,1-3H3/t6-,7-,8-,9+,10-/m1/s1/i4D2.
What are the key properties of (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol?
(1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol has a molecular weight of 188.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5R)-7,7-dideuterio-2-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol is sourced from PubChem (CID 177073209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).