[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate

C24H38O12 — CID 58510377

IUPAC[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate
SMILESCO[C@H]1OC[C@@H](O[C@H]2OC[C@@H](C)[C@@H](C)[C@H](C)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H38O12/c1-11-9-30-24(19(32-14(4)25)13(3)12(11)2)36-18-10-31-23(29-8)22(35-17(7)28)21(34-16(6)27)20(18)33-15(5)26/h11-13,18-24H,9-10H2,1-8H3/t11-,12-,13+,18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyYNXCTEYTVKFTPE-JOIMLAKGSA-N
MW518.56 g/mol
LogP1.37
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate (PubChem CID 58510377) has the molecular formula C24H38O12 and a molecular weight of 518.56 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate
PubChem CID58510377
Molecular FormulaC24H38O12
Molecular Weight518.56 g/mol
Exact Mass518.24
IUPAC Name[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate
SMILESCO[C@H]1OC[C@@H](O[C@H]2OC[C@@H](C)[C@@H](C)[C@H](C)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H38O12/c1-11-9-30-24(19(32-14(4)25)13(3)12(11)2)36-18-10-31-23(29-8)22(35-17(7)28)21(34-16(6)27)20(18)33-15(5)26/h11-13,18-24H,9-10H2,1-8H3/t11-,12-,13+,18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyYNXCTEYTVKFTPE-JOIMLAKGSA-N
XLogP1.37
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate with MolForge

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Related Compounds

[4-acetyloxy-6-(4,5-diacetyloxy-6-methoxyoxan-3-yl)oxy-5-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-3-yl] acetate
CID 162939264
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5,6-triacetyloxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 10951584
[(3R,4S,5R,6S)-5-acetyloxy-4,6-dimethoxyoxan-3-yl] acetate
CID 22212825
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(2R,3R,4S,5R)-2-acetyloxy-4,5-dimethoxyoxan-3-yl] acetate
CID 139499665
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-4,5-diacetyloxy-2-methoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10962895
[(3S,5R,6R)-3,5-diacetyloxy-2,6-dimethoxyoxan-4-yl] acetate
CID 134937092
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
[(2S,3R,4S,5R)-5-acetamido-3-acetyloxy-2-methoxyoxan-4-yl] acetate
CID 14483133
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate (CID 58510377) is [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate is CO[C@H]1OC[C@@H](O[C@H]2OC[C@@H](C)[C@@H](C)[C@H](C)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate?
The InChIKey is YNXCTEYTVKFTPE-JOIMLAKGSA-N. The full InChI is InChI=1S/C24H38O12/c1-11-9-30-24(19(32-14(4)25)13(3)12(11)2)36-18-10-31-23(29-8)22(35-17(7)28)21(34-16(6)27)20(18)33-15(5)26/h11-13,18-24H,9-10H2,1-8H3/t11-,12-,13+,18-,19+,20-,21+,22+,23+,24-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate?
[(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate has a molecular weight of 518.56 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5,6-trimethyl-2-[(3R,4R,5S,6S,7S)-4,5,6-triacetyloxy-7-methoxyoxepan-3-yl]oxyoxepan-3-yl] acetate is sourced from PubChem (CID 58510377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).