9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

C30H26O4 — CID 19991312

IUPAC9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
SMILESCC(C)COc1cc2c3c4c1cccc4c(=O)c1cc(OCC(C)C)c4cccc(c2=O)c4c1-3
InChIInChI=1S/C30H26O4/c1-15(2)13-33-23-11-21-27-25-17(23)7-5-9-19(25)30(32)22-12-24(34-14-16(3)4)18-8-6-10-20(29(21)31)26(18)28(22)27/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQSIYKMJQKUNFEV-UHFFFAOYSA-N
MW450.53 g/mol
LogP6.51
Rot. Bonds6

About 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione

9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione (PubChem CID 19991312) has the molecular formula C30H26O4 and a molecular weight of 450.53 g/mol. Its IUPAC name is 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione.

Molecular Properties

Compound Name9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
PubChem CID19991312
Molecular FormulaC30H26O4
Molecular Weight450.53 g/mol
Exact Mass450.18
IUPAC Name9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
SMILESCC(C)COc1cc2c3c4c1cccc4c(=O)c1cc(OCC(C)C)c4cccc(c2=O)c4c1-3
InChIInChI=1S/C30H26O4/c1-15(2)13-33-23-11-21-27-25-17(23)7-5-9-19(25)30(32)22-12-24(34-14-16(3)4)18-8-6-10-20(29(21)31)26(18)28(22)27/h5-12,15-16H,13-14H2,1-4H3
InChIKeyQSIYKMJQKUNFEV-UHFFFAOYSA-N
XLogP6.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione with MolForge

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Related Compounds

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CID 102442250
2,6-bis(2-methylpropoxy)benzoic acid
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9,18-bis(4-methoxy-N-(4-methoxyphenyl)anilino)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione
CID 168665181
22,29-bis(2-methylpropoxy)-2,5,8,15,18,28-hexazapentacyclo[18.6.2.27,10.09,14.023,27]triaconta-1(26),7,9,11,13,20(28),21,23(27),24,29-decaene-3,6,16,19-tetrone
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CID 104835274
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
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CID 63377132
CID 123645398
CID 123645398
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
2-fluoro-6-(2-methylpropoxy)benzaldehyde
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Frequently Asked Questions

What is the IUPAC name of 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The IUPAC name of 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione (CID 19991312) is 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione.
What is the SMILES notation for 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The canonical SMILES for 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione is CC(C)COc1cc2c3c4c1cccc4c(=O)c1cc(OCC(C)C)c4cccc(c2=O)c4c1-3.
What is the InChIKey of 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
The InChIKey is QSIYKMJQKUNFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O4/c1-15(2)13-33-23-11-21-27-25-17(23)7-5-9-19(25)30(32)22-12-24(34-14-16(3)4)18-8-6-10-20(29(21)31)26(18)28(22)27/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione?
9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione has a molecular weight of 450.53 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-bis(2-methylpropoxy)hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2,4,6,8,10,13,15,17,19-decaene-12,22-dione is sourced from PubChem (CID 19991312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).