[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate

C30H52O12 — CID 10054386

IUPAC[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C30H52O12/c1-7-9-11-12-13-15-17-36-29-24(35)27(25(19(4)38-29)41-22(33)16-14-10-8-2)42-30-28(40-21(6)32)26(39-20(5)31)23(34)18(3)37-30/h18-19,23-30,34-35H,7-17H2,1-6H3/t18-,19-,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyRDCMFBVGEZABQK-UWVAMOTESA-N
MW604.73 g/mol
LogP3.32
Rot. Bonds17

About [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate

[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate (PubChem CID 10054386) has the molecular formula C30H52O12 and a molecular weight of 604.73 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
PubChem CID10054386
Molecular FormulaC30H52O12
Molecular Weight604.73 g/mol
Exact Mass604.35
IUPAC Name[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O
InChIInChI=1S/C30H52O12/c1-7-9-11-12-13-15-17-36-29-24(35)27(25(19(4)38-29)41-22(33)16-14-10-8-2)42-30-28(40-21(6)32)26(39-20(5)31)23(34)18(3)37-30/h18-19,23-30,34-35H,7-17H2,1-6H3/t18-,19-,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1
InChIKeyRDCMFBVGEZABQK-UWVAMOTESA-N
XLogP3.32
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 53.32
H-Bond Donors ≤ 52
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'}

Analyze [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The IUPAC name of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate (CID 10054386) is [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate.
What is the SMILES notation for [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The canonical SMILES for [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate is CCCCCCCCO[C@@H]1O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1O.
What is the InChIKey of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
The InChIKey is RDCMFBVGEZABQK-UWVAMOTESA-N. The full InChI is InChI=1S/C30H52O12/c1-7-9-11-12-13-15-17-36-29-24(35)27(25(19(4)38-29)41-22(33)16-14-10-8-2)42-30-28(40-21(6)32)26(39-20(5)31)23(34)18(3)37-30/h18-19,23-30,34-35H,7-17H2,1-6H3/t18-,19-,23-,24+,25-,26+,27-,28+,29+,30-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate?
[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate has a molecular weight of 604.73 g/mol, XLogP of 3.32, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate is sourced from PubChem (CID 10054386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).