[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate

C27H46O13 — CID 20577435

IUPAC[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
SMILESCOC1CC(OC2CC(O)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C(OC(C)=O)C(C)O1
InChIInChI=1S/C27H46O13/c1-12-17(29)7-8-21(33-12)39-25-13(2)36-24(10-19(25)31)40-26-14(3)35-23(9-18(26)30)38-20-11-22(32-6)34-15(4)27(20)37-16(5)28/h12-15,17-27,29-31H,7-11H2,1-6H3
InChIKeyBODRXMIAQSKHLQ-UHFFFAOYSA-N
MW578.65 g/mol
LogP0.73
Rot. Bonds8

About [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate

[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 20577435) has the molecular formula C27H46O13 and a molecular weight of 578.65 g/mol. Its IUPAC name is [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
PubChem CID20577435
Molecular FormulaC27H46O13
Molecular Weight578.65 g/mol
Exact Mass578.29
IUPAC Name[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
SMILESCOC1CC(OC2CC(O)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C(OC(C)=O)C(C)O1
InChIInChI=1S/C27H46O13/c1-12-17(29)7-8-21(33-12)39-25-13(2)36-24(10-19(25)31)40-26-14(3)35-23(9-18(26)30)38-20-11-22(32-6)34-15(4)27(20)37-16(5)28/h12-15,17-27,29-31H,7-11H2,1-6H3
InChIKeyBODRXMIAQSKHLQ-UHFFFAOYSA-N
XLogP0.73
TPSA160.83 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.65
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate
CID 20577436
(6-methoxy-2,4-dimethyloxan-3-yl) acetate
CID 20577444
[3-hydroxy-6-[4-hydroxy-6-(4-hydroxy-2,6-dimethyloxan-3-yl)oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
CID 77477198
[(2S,3R,4S,6R)-6-[(2S,3R,4S)-6-chloro-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] acetate
CID 22808056
(2R)-6-methoxy-2-methyloxan-3-ol
CID 145387170
[(2S,3S,4S,6R)-3-acetyloxy-6-[(2S,3R,4S,5S)-3,5-dihydroxy-2-methoxyoxan-4-yl]oxy-2-methyloxan-4-yl] acetate
CID 102142022
N-[(2S,3R,4S,6S)-4-hydroxy-6-methoxy-2-methyloxan-3-yl]acetamide
CID 130754519
(2R,3R,4R,6S)-6-[(2R,3R,4S,6S)-4,6-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-ol
CID 162926783
(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 156615582
[(2R,3R,4S,6R)-3-acetyloxy-6-hydroxy-2-methyloxan-4-yl] acetate
CID 156614307
(4S,5S,6R)-5-[(2S,4R,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91858311
(4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4-diol
CID 91853555

Frequently Asked Questions

What is the IUPAC name of [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate (CID 20577435) is [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate is COC1CC(OC2CC(O)C(OC3CC(O)C(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C(OC(C)=O)C(C)O1.
What is the InChIKey of [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
The InChIKey is BODRXMIAQSKHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O13/c1-12-17(29)7-8-21(33-12)39-25-13(2)36-24(10-19(25)31)40-26-14(3)35-23(9-18(26)30)38-20-11-22(32-6)34-15(4)27(20)37-16(5)28/h12-15,17-27,29-31H,7-11H2,1-6H3.
What are the key properties of [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate?
[4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 578.65 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 20577435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).