13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol

C31H20O3 — CID 171419008

IUPAC13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol
SMILESOc1cccc2c3c(ccc12)C(c1cccc2ccccc12)c1ccc2c(O)cccc2c1O3
InChIInChI=1S/C31H20O3/c32-27-12-4-10-23-20(27)14-16-25-29(22-9-3-7-18-6-1-2-8-19(18)22)26-17-15-21-24(11-5-13-28(21)33)31(26)34-30(23)25/h1-17,29,32-33H
InChIKeyGTRJICYWAMAIGM-UHFFFAOYSA-N
MW440.50 g/mol
LogP7.84
Rot. Bonds1

About 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol

13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol (PubChem CID 171419008) has the molecular formula C31H20O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol.

Molecular Properties

Compound Name13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol
PubChem CID171419008
Molecular FormulaC31H20O3
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC Name13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol
SMILESOc1cccc2c3c(ccc12)C(c1cccc2ccccc12)c1ccc2c(O)cccc2c1O3
InChIInChI=1S/C31H20O3/c32-27-12-4-10-23-20(27)14-16-25-29(22-9-3-7-18-6-1-2-8-19(18)22)26-17-15-21-24(11-5-13-28(21)33)31(26)34-30(23)25/h1-17,29,32-33H
InChIKeyGTRJICYWAMAIGM-UHFFFAOYSA-N
XLogP7.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol with MolForge

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Related Compounds

tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564
12-naphthalen-1-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 633780
bis(naphthalen-1-ol);titanium(2+);dichloride
CID 21243627
bis(naphthalen-1-ol);zirconium(2+);dichloride
CID 21243616
naphthalen-1-ol;zinc;hydrate
CID 175263139
13-(3-methylphenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516616
aniline;naphthalen-1-ol
CID 158910950
(NZ)-N-[(3E)-3-hydroxyimino-2-naphthalen-1-ylinden-1-ylidene]hydroxylamine
CID 135400490
13-propan-2-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516604
chloromethane;ethane;naphthalen-1-ol
CID 144848699
butane;naphthalen-1-ol
CID 142905950

Frequently Asked Questions

What is the IUPAC name of 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol?
The IUPAC name of 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol (CID 171419008) is 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol.
What is the SMILES notation for 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol?
The canonical SMILES for 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol is Oc1cccc2c3c(ccc12)C(c1cccc2ccccc12)c1ccc2c(O)cccc2c1O3.
What is the InChIKey of 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol?
The InChIKey is GTRJICYWAMAIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O3/c32-27-12-4-10-23-20(27)14-16-25-29(22-9-3-7-18-6-1-2-8-19(18)22)26-17-15-21-24(11-5-13-28(21)33)31(26)34-30(23)25/h1-17,29,32-33H.
What are the key properties of 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol?
13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol has a molecular weight of 440.50 g/mol, XLogP of 7.84, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-naphthalen-1-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene-8,18-diol is sourced from PubChem (CID 171419008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).