(5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole

C19H29NO8 — CID 10715917

IUPAC(5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]1CC([C@H]2COC(C)(C)O2)=NO1
InChIInChI=1S/C19H29NO8/c1-17(2)21-8-11(23-17)9-7-10(28-20-9)12-13-14(25-18(3,4)24-13)15-16(22-12)27-19(5,6)26-15/h10-16H,7-8H2,1-6H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1
InChIKeyRJNXFLCQXGVQSJ-FGBMJVKNSA-N
MW399.44 g/mol
LogP1.68
Rot. Bonds2

About (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole

(5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 10715917) has the molecular formula C19H29NO8 and a molecular weight of 399.44 g/mol. Its IUPAC name is (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole
PubChem CID10715917
Molecular FormulaC19H29NO8
Molecular Weight399.44 g/mol
Exact Mass399.19
IUPAC Name(5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]1CC([C@H]2COC(C)(C)O2)=NO1
InChIInChI=1S/C19H29NO8/c1-17(2)21-8-11(23-17)9-7-10(28-20-9)12-13-14(25-18(3,4)24-13)15-16(22-12)27-19(5,6)26-15/h10-16H,7-8H2,1-6H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1
InChIKeyRJNXFLCQXGVQSJ-FGBMJVKNSA-N
XLogP1.68
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole with MolForge

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Related Compounds

(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
CID 98509348
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-trimethylsilane
CID 102321182
(3aR,5R,6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641878
(3aS,5R,6aR)-6-chloro-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45038624
(5S,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 121337229
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5R,6R,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11003176
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole (CID 10715917) is (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2[C@@H]1CC([C@H]2COC(C)(C)O2)=NO1.
What is the InChIKey of (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is RJNXFLCQXGVQSJ-FGBMJVKNSA-N. The full InChI is InChI=1S/C19H29NO8/c1-17(2)21-8-11(23-17)9-7-10(28-20-9)12-13-14(25-18(3,4)24-13)15-16(22-12)27-19(5,6)26-15/h10-16H,7-8H2,1-6H3/t10-,11+,12+,13-,14-,15+,16+/m0/s1.
What are the key properties of (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole?
(5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 399.44 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10715917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).