(2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene

C34H22O2 — CID 11798271

IUPAC(2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene
SMILESc1cc2c3c(c1)ccc1cc4cc(c13)/C2=C1/c2cccc3ccc5cc(cc1c5c23)OCCCCO4
InChIInChI=1S/C34H22O2/c1-2-14-36-24-16-22-12-10-20-6-4-8-26-30(20)32(22)28(18-24)34(26)33-25-7-3-5-19-9-11-21-15-23(35-13-1)17-27(33)31(21)29(19)25/h3-12,15-18H,1-2,13-14H2/b34-33-
InChIKeyKOXYIQDUNKWSTF-YHZPTAEISA-N
MW462.55 g/mol
LogP8.48
Rot. Bonds

About (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene

(2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene (PubChem CID 11798271) has the molecular formula C34H22O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene.

Molecular Properties

Compound Name(2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene
PubChem CID11798271
Molecular FormulaC34H22O2
Molecular Weight462.55 g/mol
Exact Mass462.16
IUPAC Name(2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene
SMILESc1cc2c3c(c1)ccc1cc4cc(c13)/C2=C1/c2cccc3ccc5cc(cc1c5c23)OCCCCO4
InChIInChI=1S/C34H22O2/c1-2-14-36-24-16-22-12-10-20-6-4-8-26-30(20)32(22)28(18-24)34(26)33-25-7-3-5-19-9-11-21-15-23(35-13-1)17-27(33)31(21)29(19)25/h3-12,15-18H,1-2,13-14H2/b34-33-
InChIKeyKOXYIQDUNKWSTF-YHZPTAEISA-N
XLogP8.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene with MolForge

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Related Compounds

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CID 101101992
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
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CID 137441145
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2,5,8,14,21-pentaoxatricyclo[20.3.1.19,13]heptacosa-1(25),9,11,13(27),22(26),23-hexaene
CID 122228392
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
(1Z)-13,16,19,22,25,28-hexaoxaheptacyclo[27.9.2.29,12.02,10.03,8.032,39.033,38]dotetraconta-1,3,5,7,9,11,29(40),30,32(39),33,35,37,41-tridecaene
CID 14120300
pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaen-5-ol
CID 10490347
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CID 121008796
[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene?
The IUPAC name of (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene (CID 11798271) is (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene.
What is the SMILES notation for (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene?
The canonical SMILES for (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene is c1cc2c3c(c1)ccc1cc4cc(c13)/C2=C1/c2cccc3ccc5cc(cc1c5c23)OCCCCO4.
What is the InChIKey of (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene?
The InChIKey is KOXYIQDUNKWSTF-YHZPTAEISA-N. The full InChI is InChI=1S/C34H22O2/c1-2-14-36-24-16-22-12-10-20-6-4-8-26-30(20)32(22)28(18-24)34(26)33-25-7-3-5-19-9-11-21-15-23(35-13-1)17-27(33)31(21)29(19)25/h3-12,15-18H,1-2,13-14H2/b34-33-.
What are the key properties of (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene?
(2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene has a molecular weight of 462.55 g/mol, XLogP of 8.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-17,22-dioxanonacyclo[21.11.1.14,16.02,32.03,7.05,14.06,11.025,34.028,33]hexatriaconta-1(34),2,4,6(11),7,9,12,14,16(36),23(35),24,26,28(33),29,31-pentadecaene is sourced from PubChem (CID 11798271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).