(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one

C34H46O3 — CID 162820158

IUPAC(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21
InChIInChI=1S/C34H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-31-32-33(35)27-22-18-20-24-29(27)37-34(32)28-23-19-21-25-30(28)36-31/h18-25,31H,2-17,26H2,1H3/t31-/m0/s1
InChIKeyUEBCZZMNIGMUBF-HKBQPEDESA-N
MW502.74 g/mol
LogP10.55
Rot. Bonds17

About (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one

(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one (PubChem CID 162820158) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one.

Molecular Properties

Compound Name(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one
PubChem CID162820158
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Name(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one
SMILESCCCCCCCCCCCCCCCCCC[C@@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21
InChIInChI=1S/C34H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-31-32-33(35)27-22-18-20-24-29(27)37-34(32)28-23-19-21-25-30(28)36-31/h18-25,31H,2-17,26H2,1H3/t31-/m0/s1
InChIKeyUEBCZZMNIGMUBF-HKBQPEDESA-N
XLogP10.55
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113827
methyl 5-butyl-9-hexyl-3-methyl-4-oxo-5H-pyrano[3,2-c]chromene-2-carboxylate
CID 54080931
4-methylidene-3-octylisochromen-1-one
CID 10826080
2-undecyl-2H-chromene-3-carbaldehyde
CID 18185237
6-deuterio-6-pentylbenzo[d][1,3]benzodioxepine
CID 102077062
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
propane;xanthen-9-one
CID 90876458
3-[1-(dimethylamino)heptoxy]-2-phenylchromen-4-one
CID 67867578
1-(4-butoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130385
2-hexyl-3-phenylselanylchromen-4-one
CID 154714247
2-heptyl-3-(2-hydroxyphenyl)-2H-furan-5-one
CID 141028984
8,14,23-trioxatetracyclo[13.8.0.02,7.017,22]tricosa-1(15),2,4,6,17,19,21-heptaen-16-one
CID 118725391

Frequently Asked Questions

What is the IUPAC name of (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one?
The IUPAC name of (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one (CID 162820158) is (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one.
What is the SMILES notation for (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one?
The canonical SMILES for (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one is CCCCCCCCCCCCCCCCCC[C@@H]1Oc2ccccc2-c2oc3ccccc3c(=O)c21.
What is the InChIKey of (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one?
The InChIKey is UEBCZZMNIGMUBF-HKBQPEDESA-N. The full InChI is InChI=1S/C34H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-31-32-33(35)27-22-18-20-24-29(27)37-34(32)28-23-19-21-25-30(28)36-31/h18-25,31H,2-17,26H2,1H3/t31-/m0/s1.
What are the key properties of (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one?
(6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one has a molecular weight of 502.74 g/mol, XLogP of 10.55, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-octadecyl-6H-chromeno[4,3-b]chromen-7-one is sourced from PubChem (CID 162820158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).