13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene

C27H16O — CID 158221573

IUPAC13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)Cc1c-3ccc2oc3c4ccccc4ccc3c12
InChIInChI=1S/C27H16O/c1-2-7-18-14-23-19(13-17(18)6-1)15-24-21(23)11-12-25-26(24)22-10-9-16-5-3-4-8-20(16)27(22)28-25/h1-14H,15H2
InChIKeyXHCMLTPCHCNVJE-UHFFFAOYSA-N
MW356.42 g/mol
LogP7.46
Rot. Bonds

About 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene

13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene (PubChem CID 158221573) has the molecular formula C27H16O and a molecular weight of 356.42 g/mol. Its IUPAC name is 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
PubChem CID158221573
Molecular FormulaC27H16O
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
SMILESc1ccc2cc3c(cc2c1)Cc1c-3ccc2oc3c4ccccc4ccc3c12
InChIInChI=1S/C27H16O/c1-2-7-18-14-23-19(13-17(18)6-1)15-24-21(23)11-12-25-26(24)22-10-9-16-5-3-4-8-20(16)27(22)28-25/h1-14H,15H2
InChIKeyXHCMLTPCHCNVJE-UHFFFAOYSA-N
XLogP7.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene with MolForge

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Related Compounds

28-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene
CID 158655938
undecacyclo[22.18.0.02,21.04,20.05,17.07,16.08,13.025,41.027,39.029,38.030,35]dotetraconta-1(24),2(21),4(20),5(17),7(16),8,10,12,14,18,22,25(41),26,29(38),30,32,34,36,39-nonadecaene
CID 158563548
3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-11H-benzo[b]fluorene;8-[10-(9H-fluoren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran;8-(10-naphthalen-2-ylanthracen-9-yl)-11H-benzo[a]fluorene;8-(10-phenylanthracen-9-yl)-11H-benzo[a]fluorene;8-[10-(3-phenylphenyl)anthracen-9-yl]-11H-benzo[a]fluorene
CID 159188573
5-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9,14-dioxahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190186
undecacyclo[22.18.0.03,22.04,20.06,18.08,17.011,16.025,41.028,40.029,38.030,35]dotetraconta-1(24),2,4(20),5,8(17),9,11,13,15,18,22,25(41),26,28(40),29(38),30,32,34,36-nonadecaene
CID 159117646
7-phenylnaphtho[1,2-b][1]benzofuran
CID 166938823
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
8-(4-phenylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170374689
16-oxaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 118131021
2-(10-naphtho[1,2-b][1]benzofuran-7-ylanthracen-9-yl)naphtho[2,3-b][1]benzofuran
CID 155205856
26-(10-naphthalen-1-ylanthracen-9-yl)-13-oxaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 154600211
decacyclo[18.18.0.02,18.05,17.06,15.09,14.022,37.023,35.025,33.027,32]octatriaconta-1(20),2(18),3,5(17),6(15),7,9,11,13,21,23(35),24,27,29,31,33,37-heptadecaene
CID 160943203

Frequently Asked Questions

What is the IUPAC name of 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
The IUPAC name of 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene (CID 158221573) is 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene.
What is the SMILES notation for 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
The canonical SMILES for 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene is c1ccc2cc3c(cc2c1)Cc1c-3ccc2oc3c4ccccc4ccc3c12.
What is the InChIKey of 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
The InChIKey is XHCMLTPCHCNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16O/c1-2-7-18-14-23-19(13-17(18)6-1)15-24-21(23)11-12-25-26(24)22-10-9-16-5-3-4-8-20(16)27(22)28-25/h1-14H,15H2.
What are the key properties of 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene?
13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene has a molecular weight of 356.42 g/mol, XLogP of 7.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxaheptacyclo[15.11.0.02,14.03,12.06,11.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 158221573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).