(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

C16H28O5 — CID 134878770

IUPAC(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
SMILESCC[C@H]1O[C@H](C)O[C@@]1(C)[C@@H]1OC2(C)OC[C@@H](C)[C@H](O2)[C@@H]1C
InChIInChI=1S/C16H28O5/c1-7-12-15(5,19-11(4)18-12)14-10(3)13-9(2)8-17-16(6,20-13)21-14/h9-14H,7-8H2,1-6H3/t9-,10+,11+,12-,13+,14-,15-,16?/m1/s1
InChIKeySZCKNYLTGOMXIY-RZJQYLBESA-N
MW300.40 g/mol
LogP2.68
Rot. Bonds2

About (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

(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 (PubChem CID 134878770) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134878770
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(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
SMILESCC[C@H]1O[C@H](C)O[C@@]1(C)[C@@H]1OC2(C)OC[C@@H](C)[C@H](O2)[C@@H]1C
InChIInChI=1S/C16H28O5/c1-7-12-15(5,19-11(4)18-12)14-10(3)13-9(2)8-17-16(6,20-13)21-14/h9-14H,7-8H2,1-6H3/t9-,10+,11+,12-,13+,14-,15-,16?/m1/s1
InChIKeySZCKNYLTGOMXIY-RZJQYLBESA-N
XLogP2.68
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 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
(3aR,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxane]
CID 134845236
(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
(2R)-2-[(4S,5S,6R)-6-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 134938024
(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
magnesium;(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;bromide
CID 135050395
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
(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851102
(1R,2S,4R,5R)-2-(cyclooctylmethoxy)-4-ethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851253
CID 21608126
CID 21608126
(1R,3R,4S,5R,6S,8S,11R,12S,13R,14R)-4,5,6,12,13,14-hexamethoxy-11-(methoxymethyl)-7,10,15-trioxatricyclo[9.3.1.03,8]pentadecane
CID 49836679

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1O[C@H](C)O[C@@]1(C)[C@@H]1OC2(C)OC[C@@H](C)[C@H](O2)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is SZCKNYLTGOMXIY-RZJQYLBESA-N. The full InChI is InChI=1S/C16H28O5/c1-7-12-15(5,19-11(4)18-12)14-10(3)13-9(2)8-17-16(6,20-13)21-14/h9-14H,7-8H2,1-6H3/t9-,10+,11+,12-,13+,14-,15-,16?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 300.40 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134878770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).