[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

C31H34O14 — CID 3803425

IUPAC[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H34O14/c1-16(32)40-15-27-28(41-17(2)33)29(42-18(3)34)30(43-19(4)35)31(45-27)44-21-7-8-22(24(37)14-21)23(36)12-20-6-9-25-26(13-20)39-11-5-10-38-25/h6-9,13-14,27-31,37H,5,10-12,15H2,1-4H3
InChIKeyOPQDOPWWBGEPER-UHFFFAOYSA-N
MW630.60 g/mol
LogP2.44
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 3803425) has the molecular formula C31H34O14 and a molecular weight of 630.60 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID3803425
Molecular FormulaC31H34O14
Molecular Weight630.60 g/mol
Exact Mass630.19
IUPAC Name[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C31H34O14/c1-16(32)40-15-27-28(41-17(2)33)29(42-18(3)34)30(43-19(4)35)31(45-27)44-21-7-8-22(24(37)14-21)23(36)12-20-6-9-25-26(13-20)39-11-5-10-38-25/h6-9,13-14,27-31,37H,5,10-12,15H2,1-4H3
InChIKeyOPQDOPWWBGEPER-UHFFFAOYSA-N
XLogP2.44
TPSA179.42 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370725
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 95370724
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-hydroxyphenyl)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711765
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-fluorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638514
[(3R,6S)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 25088379
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 99638434
[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-[4-[2-(4-chlorophenyl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 124896841
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 95370742
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-(2-phenylacetyl)phenoxy]oxan-2-yl]methyl acetate
CID 98393012
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-[4-[2-(1,3-benzodioxol-5-yl)acetyl]-2-ethyl-3-hydroxyphenoxy]oxan-2-yl]methyl acetate
CID 124711995
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124711662
[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 124718681

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate (CID 3803425) is [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccc(C(=O)Cc3ccc4c(c3)OCCCO4)c(O)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
The InChIKey is OPQDOPWWBGEPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O14/c1-16(32)40-15-27-28(41-17(2)33)29(42-18(3)34)30(43-19(4)35)31(45-27)44-21-7-8-22(24(37)14-21)23(36)12-20-6-9-25-26(13-20)39-11-5-10-38-25/h6-9,13-14,27-31,37H,5,10-12,15H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 630.60 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 3803425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).