(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

C17H28O5 — CID 10870683

IUPAC(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
SMILESCC1(C)OC[C@H]([C@]2(C)CC[C@@H]3O[C@@](C)([C@@H]4CO4)CC[C@H]3O2)O1
InChIInChI=1S/C17H28O5/c1-15(2)19-10-14(22-15)17(4)8-6-11-12(21-17)5-7-16(3,20-11)13-9-18-13/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14+,16+,17-/m0/s1
InChIKeySGMSTPGLGNXZTO-MZCHXOHHSA-N
MW312.41 g/mol
LogP2.41
Rot. Bonds2

About (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

(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 (PubChem CID 10870683) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10870683
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(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
SMILESCC1(C)OC[C@H]([C@]2(C)CC[C@@H]3O[C@@](C)([C@@H]4CO4)CC[C@H]3O2)O1
InChIInChI=1S/C17H28O5/c1-15(2)19-10-14(22-15)17(4)8-6-11-12(21-17)5-7-16(3,20-11)13-9-18-13/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14+,16+,17-/m0/s1
InChIKeySGMSTPGLGNXZTO-MZCHXOHHSA-N
XLogP2.41
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1S)-1-[(2R,4aR,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyl-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]ethane-1,2-diol
CID 10925557
(2S,4aS,6R,8aR)-2,6-dimethyl-6-[(2S)-oxiran-2-yl]-2-[(2R)-oxiran-2-yl]-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 11219010
(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
(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-6-methyloxan-3-ol
CID 134972722
(6S,8R)-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-ethyl-1,7-dioxaspiro[2.5]octane
CID 57928128
2-Methyl-2-propyl-3,8,11,12,15-pentaoxatricyclo[5.4.4.01,7]pentadecane
CID 70503681
5-methylspiro[4,4a,5,7,8,8a-hexahydro-3H-pyrano[3,2-c]pyran-2,2'-oxolane]
CID 137402986
4,4,12,12-Tetramethyl-7-propan-2-yl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 162784704
(6S,7R)-6-[(3S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,7,8-triol
CID 164133780
(4aR,6R,8S,8aR)-6-[(2S)-2,3-dimethoxypropyl]-8-methoxy-2,2,7,7-tetramethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 10903707
(1S,2S,4'S,5S)-1,4'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-oxane]
CID 10986963

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC[C@H]([C@]2(C)CC[C@@H]3O[C@@](C)([C@@H]4CO4)CC[C@H]3O2)O1.
What is the InChIKey of (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?
The InChIKey is SGMSTPGLGNXZTO-MZCHXOHHSA-N. The full InChI is InChI=1S/C17H28O5/c1-15(2)19-10-14(22-15)17(4)8-6-11-12(21-17)5-7-16(3,20-11)13-9-18-13/h11-14H,5-10H2,1-4H3/t11-,12+,13-,14+,16+,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 312.41 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10870683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).