(1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]

C10H16O3 — CID 10986963

IUPAC(1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
SMILESC[C@H]1CCO[C@@]2(C1)OC[C@@H]1O[C@@]12C
InChIInChI=1S/C10H16O3/c1-7-3-4-11-10(5-7)9(2)8(13-9)6-12-10/h7-8H,3-6H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyWTPHGMQUJMVALL-XKNYDFJKSA-N
MW184.23 g/mol
LogP1.32
Rot. Bonds

About (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]

(1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] (PubChem CID 10986963) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane].

Molecular Properties

Compound Name(1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
PubChem CID10986963
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
SMILESC[C@H]1CCO[C@@]2(C1)OC[C@@H]1O[C@@]12C
InChIInChI=1S/C10H16O3/c1-7-3-4-11-10(5-7)9(2)8(13-9)6-12-10/h7-8H,3-6H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyWTPHGMQUJMVALL-XKNYDFJKSA-N
XLogP1.32
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] with MolForge

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Related Compounds

(2S,4aS,6R,8aR)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 10870683
(4S,5R,6R)-4-[(2S)-3-methoxy-4-(2-methoxypropan-2-yloxy)butan-2-yl]-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxane
CID 134878393
(3R,4S,5S,6R)-3-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-1,4,6-trimethyl-2,8,9-trioxabicyclo[3.3.1]nonane
CID 134878770
(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane
CID 134878956
(2R,5S)-5-(1,3-dioxolan-2-yl)-2-propan-2-yl-1-oxaspiro[5.5]undecane
CID 134942027
(2R,4S,5S,6R)-4-[(2R)-butan-2-yl]-6-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-1,3-dioxane
CID 135048530
lithium (2R,4S,5S,6R)-4-[(2S,4R,5S)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-propan-2-yl]-1,3-dioxane
CID 135050689
(6R,8R,10R)-10-propan-2-yl-5,7,9-trioxadispiro[5.1.58.26]pentadecane
CID 139254044
(6S,8R,10R)-10-propan-2-yl-5,7,9-trioxadispiro[5.1.58.26]pentadecane
CID 139254045
1,4,5,7-Tetramethyl-6,8-dioxabicyclo[3.2.1]octane
CID 3305106
1-Methoxy-4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octane
CID 13021466
(5S,6S,7R,8R)-7-methoxy-2,2-dimethyl-6-[(2R,3R)-3-(3-methylbutyl)oxiran-2-yl]-1,3,10-trioxaspiro[4.5]decane-6,8-diol
CID 22869091

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The IUPAC name of (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] (CID 10986963) is (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane].
What is the SMILES notation for (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The canonical SMILES for (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] is C[C@H]1CCO[C@@]2(C1)OC[C@@H]1O[C@@]12C.
What is the InChIKey of (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
The InChIKey is WTPHGMQUJMVALL-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H16O3/c1-7-3-4-11-10(5-7)9(2)8(13-9)6-12-10/h7-8H,3-6H2,1-2H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]?
(1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] has a molecular weight of 184.23 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane] is sourced from PubChem (CID 10986963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).