(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene

C17H12O6 — CID 5316887

IUPAC(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
SMILESc1c2c(cc3c1O[C@@H]1c4ccc5c(c4OC[C@@H]31)OCO5)OCO2
InChIInChI=1S/C17H12O6/c1-2-11-17(22-7-19-11)16-8(1)15-10(5-18-16)9-3-13-14(21-6-20-13)4-12(9)23-15/h1-4,10,15H,5-7H2/t10-,15+/m0/s1
InChIKeyXEVNFKSGEIUCCG-ZUZCIYMTSA-N
MW312.28 g/mol
LogP2.75
Rot. Bonds

About (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene

(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene (PubChem CID 5316887) has the molecular formula C17H12O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene.

Molecular Properties

Compound Name(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
PubChem CID5316887
Molecular FormulaC17H12O6
Molecular Weight312.28 g/mol
Exact Mass312.06
IUPAC Name(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
SMILESc1c2c(cc3c1O[C@@H]1c4ccc5c(c4OC[C@@H]31)OCO5)OCO2
InChIInChI=1S/C17H12O6/c1-2-11-17(22-7-19-11)16-8(1)15-10(5-18-16)9-3-13-14(21-6-20-13)4-12(9)23-15/h1-4,10,15H,5-7H2/t10-,15+/m0/s1
InChIKeyXEVNFKSGEIUCCG-ZUZCIYMTSA-N
XLogP2.75
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene with MolForge

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Related Compounds

(1S,13S)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene
CID 162912586
(1R,12R)-16,17-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaene
CID 22296258
15,16,17-trimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 85266829
(1R,12R)-15,16-dimethoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 44584106
(1R,12R)-16-methoxy-6,8,11,19-tetraoxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene
CID 162958693
CID 163865661
CID 163865661
(1S,14S)-7,7-dimethyl-6,12,19,21,24-pentaoxahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-2,4,8,10,15(23),16,18(22)-heptaen-4-ol
CID 162818563
(3S,4R,6S)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 156620270
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[[(1R,12S)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-3,4,5-triol
CID 162993591
(1S,5S,6R,13S)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,14(19),15,17-hexaene-5,6,17,18-tetrol
CID 38354090
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]peroxy]oxane-3,4,5-triol
CID 162981019
5,5-dimethyl-4,12,18,20,24-pentaoxahexacyclo[12.10.0.02,11.03,8.015,23.017,21]tetracosa-2(11),3(8),9,15,17(21),22-hexaen-9-ol
CID 162950378

Frequently Asked Questions

What is the IUPAC name of (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene?
The IUPAC name of (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene (CID 5316887) is (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene.
What is the SMILES notation for (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene?
The canonical SMILES for (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene is c1c2c(cc3c1O[C@@H]1c4ccc5c(c4OC[C@@H]31)OCO5)OCO2.
What is the InChIKey of (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene?
The InChIKey is XEVNFKSGEIUCCG-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H12O6/c1-2-11-17(22-7-19-11)16-8(1)15-10(5-18-16)9-3-13-14(21-6-20-13)4-12(9)23-15/h1-4,10,15H,5-7H2/t10-,15+/m0/s1.
What are the key properties of (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene?
(1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene has a molecular weight of 312.28 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,13R)-6,8,11,17,19,23-hexaoxahexacyclo[11.10.0.02,10.05,9.014,22.016,20]tricosa-2(10),3,5(9),14,16(20),21-hexaene is sourced from PubChem (CID 5316887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).