18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione

C35H22O5 — CID 10436769

IUPAC18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione
SMILESCOc1cccc2c1-c1ccccc1C(=O)Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)OC2=O
InChIInChI=1S/C35H22O5/c1-38-28-16-8-15-27-31(28)25-13-6-7-14-26(25)34(36)39-29-19-17-21-9-2-4-11-23(21)32(29)33-24-12-5-3-10-22(24)18-20-30(33)40-35(27)37/h2-20H,1H3
InChIKeyFYIXJAONMKJGDB-UHFFFAOYSA-N
MW522.56 g/mol
LogP8.09
Rot. Bonds1

About 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione

18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione (PubChem CID 10436769) has the molecular formula C35H22O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione.

Molecular Properties

Compound Name18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione
PubChem CID10436769
Molecular FormulaC35H22O5
Molecular Weight522.56 g/mol
Exact Mass522.15
IUPAC Name18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione
SMILESCOc1cccc2c1-c1ccccc1C(=O)Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)OC2=O
InChIInChI=1S/C35H22O5/c1-38-28-16-8-15-27-31(28)25-13-6-7-14-26(25)34(36)39-29-19-17-21-9-2-4-11-23(21)32(29)33-24-12-5-3-10-22(24)18-20-30(33)40-35(27)37/h2-20H,1H3
InChIKeyFYIXJAONMKJGDB-UHFFFAOYSA-N
XLogP8.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione?
The IUPAC name of 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione (CID 10436769) is 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione.
What is the SMILES notation for 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione?
The canonical SMILES for 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione is COc1cccc2c1-c1ccccc1C(=O)Oc1ccc3ccccc3c1-c1c(ccc3ccccc13)OC2=O.
What is the InChIKey of 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione?
The InChIKey is FYIXJAONMKJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22O5/c1-38-28-16-8-15-27-31(28)25-13-6-7-14-26(25)34(36)39-29-19-17-21-9-2-4-11-23(21)32(29)33-24-12-5-3-10-22(24)18-20-30(33)40-35(27)37/h2-20H,1H3.
What are the key properties of 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione?
18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione has a molecular weight of 522.56 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione is sourced from PubChem (CID 10436769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).