[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate

C27H42O15 — CID 161274867

IUPAC[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC1(C)OC2O[C@@H](CO)[C@H]3OC(C)(C)OC3[C@@H]2O1
InChIInChI=1S/C15H22O9.C12H20O6/c1-7-12(6-20-8(2)16)24-15(23-11(5)19)14(22-10(4)18)13(7)21-9(3)17;1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h7,12-15H,6H2,1-5H3;6-10,13H,5H2,1-4H3/t7-,12+,13-,14+,15?;6-,7+,8?,9-,10?/m10/s1
InChIKeyVEHMQRLBWAHEJC-GVOSOEHMSA-N
MW606.62 g/mol
LogP0.71
Rot. Bonds6

About [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate

[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate (PubChem CID 161274867) has the molecular formula C27H42O15 and a molecular weight of 606.62 g/mol. Its IUPAC name is [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
PubChem CID161274867
Molecular FormulaC27H42O15
Molecular Weight606.62 g/mol
Exact Mass606.25
IUPAC Name[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC1(C)OC2O[C@@H](CO)[C@H]3OC(C)(C)OC3[C@@H]2O1
InChIInChI=1S/C15H22O9.C12H20O6/c1-7-12(6-20-8(2)16)24-15(23-11(5)19)14(22-10(4)18)13(7)21-9(3)17;1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h7,12-15H,6H2,1-5H3;6-10,13H,5H2,1-4H3/t7-,12+,13-,14+,15?;6-,7+,8?,9-,10?/m10/s1
InChIKeyVEHMQRLBWAHEJC-GVOSOEHMSA-N
XLogP0.71
TPSA180.81 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(3R,6R)-4,5-diacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134972278
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]oxan-2-yl]methyl acetate
CID 23246868
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 11103896
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethylsulfanyl]oxan-2-yl]methyl acetate
CID 101476063
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyldisulfanyl]oxan-2-yl]methyl acetate
CID 102046025
[3,4-diacetyloxy-6-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-2-yl]methyl acetate
CID 14332295
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157

Frequently Asked Questions

What is the IUPAC name of [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate (CID 161274867) is [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1OC(OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC1(C)OC2O[C@@H](CO)[C@H]3OC(C)(C)OC3[C@@H]2O1.
What is the InChIKey of [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
The InChIKey is VEHMQRLBWAHEJC-GVOSOEHMSA-N. The full InChI is InChI=1S/C15H22O9.C12H20O6/c1-7-12(6-20-8(2)16)24-15(23-11(5)19)14(22-10(4)18)13(7)21-9(3)17;1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h7,12-15H,6H2,1-5H3;6-10,13H,5H2,1-4H3/t7-,12+,13-,14+,15?;6-,7+,8?,9-,10?/m10/s1.
What are the key properties of [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate?
[(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate has a molecular weight of 606.62 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol;[(2R,3R,4R,5S)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 161274867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).