(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

C17H14O5 — CID 162958693

IUPAC(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
SMILESCOc1ccc2c(c1)OC[C@H]1c3ccc4c(c3O[C@@H]21)OCO4
InChIInChI=1S/C17H14O5/c1-18-9-2-3-11-14(6-9)19-7-12-10-4-5-13-17(21-8-20-13)16(10)22-15(11)12/h2-6,12,15H,7-8H2,1H3/t12-,15-/m0/s1
InChIKeySLEPYIDGMPDTFO-WFASDCNBSA-N
MW298.29 g/mol
LogP3.03
Rot. Bonds1

About (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

(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 (PubChem CID 162958693) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162958693
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(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
SMILESCOc1ccc2c(c1)OC[C@H]1c3ccc4c(c3O[C@@H]21)OCO4
InChIInChI=1S/C17H14O5/c1-18-9-2-3-11-14(6-9)19-7-12-10-4-5-13-17(21-8-20-13)16(10)22-15(11)12/h2-6,12,15H,7-8H2,1H3/t12-,15-/m0/s1
InChIKeySLEPYIDGMPDTFO-WFASDCNBSA-N
XLogP3.03
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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CID 53298585
(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
(2R,11R)-7-methoxy-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),5(10),6,8,13,15,19-heptaen-20-ol
CID 25243328
(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
(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
6-methoxy-2,3-dihydro-1-benzofuran-3-ol
CID 63096800
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124915475
(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
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 11462431
(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
(3R,4R)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961450
(3R,4S)-3-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 100961451

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)OC[C@H]1c3ccc4c(c3O[C@@H]21)OCO4.
What is the InChIKey of (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?
The InChIKey is SLEPYIDGMPDTFO-WFASDCNBSA-N. The full InChI is InChI=1S/C17H14O5/c1-18-9-2-3-11-14(6-9)19-7-12-10-4-5-13-17(21-8-20-13)16(10)22-15(11)12/h2-6,12,15H,7-8H2,1H3/t12-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 298.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162958693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).