4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one

C26H34O4 — CID 71734388

IUPAC4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one
SMILESCCCCCCOc1ccc2cc1Oc1cc(ccc1OC)CCCCC(=O)CC2
InChIInChI=1S/C26H34O4/c1-3-4-5-8-17-29-24-16-13-21-11-14-22(27)10-7-6-9-20-12-15-23(28-2)25(18-20)30-26(24)19-21/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3
InChIKeyJZNZOOLRUGCAKV-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.67
Rot. Bonds7

About 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one

4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one (PubChem CID 71734388) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one.

Molecular Properties

Compound Name4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one
PubChem CID71734388
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one
SMILESCCCCCCOc1ccc2cc1Oc1cc(ccc1OC)CCCCC(=O)CC2
InChIInChI=1S/C26H34O4/c1-3-4-5-8-17-29-24-16-13-21-11-14-22(27)10-7-6-9-20-12-15-23(28-2)25(18-20)30-26(24)19-21/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3
InChIKeyJZNZOOLRUGCAKV-UHFFFAOYSA-N
XLogP6.67
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,4,5,8-tetradodecoxyanthracene-9,10-dione
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2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
CID 19015065
4-(bromomethyl)-2-hexoxy-1-methoxybenzene
CID 43141756
(3-heptoxy-4-methoxyphenyl)methanamine
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(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1-(3-methoxy-4-nonoxyphenyl)ethanamine
CID 43129036
2-(4-methoxy-3-octoxyphenyl)ethanamine
CID 60905213
(2Z)-2-[(4-hexoxy-3-methoxyphenyl)methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823848

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one?
The IUPAC name of 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one (CID 71734388) is 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one.
What is the SMILES notation for 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one?
The canonical SMILES for 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one is CCCCCCOc1ccc2cc1Oc1cc(ccc1OC)CCCCC(=O)CC2.
What is the InChIKey of 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one?
The InChIKey is JZNZOOLRUGCAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-3-4-5-8-17-29-24-16-13-21-11-14-22(27)10-7-6-9-20-12-15-23(28-2)25(18-20)30-26(24)19-21/h12-13,15-16,18-19H,3-11,14,17H2,1-2H3.
What are the key properties of 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one?
4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one has a molecular weight of 410.55 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-18-methoxy-2-oxatricyclo[13.3.1.13,7]icosa-1(18),3,5,7(20),15(19),16-hexaen-10-one is sourced from PubChem (CID 71734388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).