1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one

C27H32O8 — CID 11785001

IUPAC1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one
SMILESC=CC(C)(C)Oc1ccc2c(=O)c3c(OCOC)cc(OCOC)cc3oc2c1OC(C)(C)C=C
InChIInChI=1S/C27H32O8/c1-9-26(3,4)34-19-12-11-18-23(28)22-20(32-16-30-8)13-17(31-15-29-7)14-21(22)33-24(18)25(19)35-27(5,6)10-2/h9-14H,1-2,15-16H2,3-8H3
InChIKeySJGUVUCNCMJHBJ-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.60
Rot. Bonds12

About 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one

1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one (PubChem CID 11785001) has the molecular formula C27H32O8 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one.

Molecular Properties

Compound Name1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one
PubChem CID11785001
Molecular FormulaC27H32O8
Molecular Weight484.55 g/mol
Exact Mass484.21
IUPAC Name1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one
SMILESC=CC(C)(C)Oc1ccc2c(=O)c3c(OCOC)cc(OCOC)cc3oc2c1OC(C)(C)C=C
InChIInChI=1S/C27H32O8/c1-9-26(3,4)34-19-12-11-18-23(28)22-20(32-16-30-8)13-17(31-15-29-7)14-21(22)33-24(18)25(19)35-27(5,6)10-2/h9-14H,1-2,15-16H2,3-8H3
InChIKeySJGUVUCNCMJHBJ-UHFFFAOYSA-N
XLogP5.60
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5-[(E)-4-methoxybut-2-enoxy]-6-(2-methylbut-3-en-2-yloxy)xanthen-9-one
CID 71544724
1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-5-prop-2-enoxyxanthen-9-one
CID 71545036
5-[(E)-4-[di(propan-2-yl)amino]but-2-enoxy]-1-hydroxy-6-(2-methylbut-3-en-2-yloxy)-3-(2-methylbut-3-yn-2-yloxy)xanthen-9-one
CID 71546030
5-methoxy-1,3-bis(prop-2-enoxy)xanthen-9-one
CID 71334079
2-hydroxy-7,8-dimethoxy-3-methyl-1-(2-methylbut-3-en-2-yloxymethyl)xanthen-9-one
CID 132543867
2-[3-[[2-[3,4-bis(methoxymethylperoxy)phenyl]-3,7-bis(methoxymethylperoxy)-4-oxochromen-5-yl]oxymethoxy]-4-(methoxymethylperoxy)phenyl]-5-hydroxy-3,7-bis(methoxymethylperoxy)chromen-4-one
CID 122579853
4-methoxy-2-(2-methylbut-3-en-2-yloxy)benzaldehyde
CID 134843951
2-(2,4-diethoxyphenyl)-3,5,7-triethoxychromen-4-one
CID 10813088
3-[2,4,6-tris(methoxymethoxy)phenyl]propanal
CID 129220874
6-hydroxy-1,3,5,7-tetramethoxyxanthen-9-one
CID 102460794
3,6-bis(2-methoxyethoxymethoxy)xanthen-9-one
CID 86228251
9-(2-methylbut-3-en-2-yloxy)furo[3,2-g]chromen-7-one
CID 71331273

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one?
The IUPAC name of 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one (CID 11785001) is 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one.
What is the SMILES notation for 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one?
The canonical SMILES for 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one is C=CC(C)(C)Oc1ccc2c(=O)c3c(OCOC)cc(OCOC)cc3oc2c1OC(C)(C)C=C.
What is the InChIKey of 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one?
The InChIKey is SJGUVUCNCMJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O8/c1-9-26(3,4)34-19-12-11-18-23(28)22-20(32-16-30-8)13-17(31-15-29-7)14-21(22)33-24(18)25(19)35-27(5,6)10-2/h9-14H,1-2,15-16H2,3-8H3.
What are the key properties of 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one?
1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one has a molecular weight of 484.55 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(methoxymethoxy)-5,6-bis(2-methylbut-3-en-2-yloxy)xanthen-9-one is sourced from PubChem (CID 11785001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).