13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene

C28H18O2 — CID 167713759

IUPAC13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene
SMILESc1ccc2c(c1)ccc1ccc3c4c(c5ccc6ccccc6c5c3c12)OCCO4
InChIInChI=1S/C28H18O2/c1-3-7-20-17(5-1)9-10-19-12-14-23-26(24(19)20)25-21-8-4-2-6-18(21)11-13-22(25)27-28(23)30-16-15-29-27/h1-14H,15-16H2
InChIKeyBZTOUWRHTNXNQU-UHFFFAOYSA-N
MW386.45 g/mol
LogP7.22
Rot. Bonds

About 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene

13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene (PubChem CID 167713759) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene.

Molecular Properties

Compound Name13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene
PubChem CID167713759
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene
SMILESc1ccc2c(c1)ccc1ccc3c4c(c5ccc6ccccc6c5c3c12)OCCO4
InChIInChI=1S/C28H18O2/c1-3-7-20-17(5-1)9-10-19-12-14-23-26(24(19)20)25-21-8-4-2-6-18(21)11-13-22(25)27-28(23)30-16-15-29-27/h1-14H,15-16H2
InChIKeyBZTOUWRHTNXNQU-UHFFFAOYSA-N
XLogP7.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene with MolForge

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Related Compounds

3,10,25,32-tetraoxanonacyclo[32.10.2.216,19.02,33.011,24.012,17.018,23.038,46.041,45]octatetraconta-1(44),2(33),11(24),12,14,16,18,20,22,34,36,38(46),39,41(45),42,47-hexadecaene
CID 177405940
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
pentacyclo[8.8.0.02,7.03,16.013,18]octadeca-1(10),2(7),3,5,8,11,13(18),14,16-nonaene
CID 163289904
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
benzo[c]phenanthrene;chrysene
CID 161372898
9,10-dimethoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 122366804
3,7,8-trifluorohexahelicene
CID 167713761
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.023,28]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21,23,25,27,29-hexadecaene
CID 21082945

Frequently Asked Questions

What is the IUPAC name of 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene?
The IUPAC name of 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene (CID 167713759) is 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene.
What is the SMILES notation for 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene?
The canonical SMILES for 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene is c1ccc2c(c1)ccc1ccc3c4c(c5ccc6ccccc6c5c3c12)OCCO4.
What is the InChIKey of 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene?
The InChIKey is BZTOUWRHTNXNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2/c1-3-7-20-17(5-1)9-10-19-12-14-23-26(24(19)20)25-21-8-4-2-6-18(21)11-13-22(25)27-28(23)30-16-15-29-27/h1-14H,15-16H2.
What are the key properties of 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene?
13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene has a molecular weight of 386.45 g/mol, XLogP of 7.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,16-dioxaheptacyclo[16.12.0.02,11.03,8.012,17.021,30.024,29]triaconta-1(18),2(11),3,5,7,9,12(17),19,21(30),22,24,26,28-tridecaene is sourced from PubChem (CID 167713759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).