[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

C36H60O12 — CID 58435516

IUPAC[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESC=CCCCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](C)C(C)C3C)[C@H](C)C2C)[C@H](C)C1C
InChIInChI=1S/C36H60O12/c1-12-13-14-15-40-34-24(7)21(4)32(30(45-34)17-42-27(10)38)48-36-25(8)22(5)33(31(46-36)18-43-28(11)39)47-35-23(6)19(2)20(3)29(44-35)16-41-26(9)37/h12,19-25,29-36H,1,13-18H2,2-11H3/t19?,20-,21-,22-,23?,24?,25?,29?,30?,31?,32-,33-,34-,35+,36+/m1/s1
InChIKeyLOZRXSMUJHDYHR-FGMVXEKBSA-N
MW684.86 g/mol
LogP5.06
Rot. Bonds15

About [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 58435516) has the molecular formula C36H60O12 and a molecular weight of 684.86 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID58435516
Molecular FormulaC36H60O12
Molecular Weight684.86 g/mol
Exact Mass684.41
IUPAC Name[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILESC=CCCCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](C)C(C)C3C)[C@H](C)C2C)[C@H](C)C1C
InChIInChI=1S/C36H60O12/c1-12-13-14-15-40-34-24(7)21(4)32(30(45-34)17-42-27(10)38)48-36-25(8)22(5)33(31(46-36)18-43-28(11)39)47-35-23(6)19(2)20(3)29(44-35)16-41-26(9)37/h12,19-25,29-36H,1,13-18H2,2-11H3/t19?,20-,21-,22-,23?,24?,25?,29?,30?,31?,32-,33-,34-,35+,36+/m1/s1
InChIKeyLOZRXSMUJHDYHR-FGMVXEKBSA-N
XLogP5.06
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[4,5-diacetyloxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-undec-10-enoxyoxan-2-yl]methyl acetate
CID 14840242
[(3R,5R,6S)-6-[(3R,5R,6R)-2-(acetyloxymethyl)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 59172568
actinium;[(3R,4S,6R)-3,4,5-trimethyl-6-[[(3R,4S,6R)-3,4,5-trimethyl-6-[[(3R,4S,6R)-3,4,5-trimethyl-6-pent-4-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methanol
CID 59070828
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-pent-4-enoxyoxan-2-yl]methyl acetate
CID 11223755
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 126550256
[6-[[4-[6-(benzoyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-6-dec-9-enoxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 67888874
[(2R,3S,4S,5R,6R)-4-acetyloxy-6-pent-4-enoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101146005
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
[3-acetyloxy-4,5-dimethyl-6-[[3,4,5-trimethyl-6-[5-oxo-5-(sulfanylamino)pentoxy]oxan-2-yl]methylperoxy]oxan-2-yl]methyl acetate
CID 162200363
(2S)-8-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2R,4R,5R)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)octanoic acid
CID 58435508
[4-acetyloxy-6-(2-aminoethoxy)-3,5-dimethyloxan-2-yl]methyl acetate
CID 134167079
[6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 159104296

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 58435516) is [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is C=CCCCO[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](O[C@@H]3OC(COC(C)=O)[C@H](C)C(C)C3C)[C@H](C)C2C)[C@H](C)C1C.
What is the InChIKey of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is LOZRXSMUJHDYHR-FGMVXEKBSA-N. The full InChI is InChI=1S/C36H60O12/c1-12-13-14-15-40-34-24(7)21(4)32(30(45-34)17-42-27(10)38)48-36-25(8)22(5)33(31(46-36)18-43-28(11)39)47-35-23(6)19(2)20(3)29(44-35)16-41-26(9)37/h12,19-25,29-36H,1,13-18H2,2-11H3/t19?,20-,21-,22-,23?,24?,25?,29?,30?,31?,32-,33-,34-,35+,36+/m1/s1.
What are the key properties of [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 684.86 g/mol, XLogP of 5.06, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58435516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).